CID 16133732

3-[[amino-dichloro-heptahydroxy-(methylcarbamoyl)-hexaoxo-[?]yl]methylamino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula
C75H83Cl2N10O17
SMILES
CCCCCCCCCC[N+](C)(C)CCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NC)O
InChI
InChI=1S/C75H82Cl2N10O17/c1-5-6-7-8-9-10-11-12-23-87(3,4)24-13-22-80-36-47-53(91)35-46-59(67(47)93)45-29-39(16-18-51(45)89)61-72(98)86-65(75(101)85-64(46)71(97)79-2)66(92)40-17-21-55(49(77)30-40)104-58-33-42-32-57(68(58)94)103-54-20-14-37(25-48(54)76)26-50-69(95)82-62(73(99)84-63(42)74(100)83-61)41-27-43(88)34-44(28-41)102-56-31-38(15-19-52(56)90)60(78)70(96)81-50/h14-21,25,27-35,50,60-66,80,92H,5-13,22-24,26,36,78H2,1-4H3,(H12-,79,81,82,83,84,85,86,88,89,90,91,93,94,95,96,97,98,99,100,101)/p+1/t50-,60-,61-,62+,63-,64+,65+,66-/m1/s1
InChIKey
PAVTYHAVNJDFPT-VSJZBMSYSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-(methylcarbamoyl)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaen-48-yl]methylamino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1465.5315 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1466.5388 304.1
[M+Na]+ 1488.5207 318.9
[M-H]- 1464.5242 302.7
[M+NH4]+ 1483.5653 308.0
[M+K]+ 1504.4947 299.8
[M+H-H2O]+ 1448.5288 295.7
[M+HCOO]- 1510.5297 308.2
[M+CH3COO]- 1524.5454 308.9
[M+Na-2H]- 1486.5062 311.1
[M]+ 1465.5310 322.5
[M]- 1465.5320 322.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.