CID 16133953

562105-30-0

Structural Information

Molecular Formula
C80H94Cl2N11O17
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)NCCCCCCN)O
InChI
InChI=1S/C80H93Cl2N11O17/c1-4-5-6-7-8-9-12-15-28-93(2,3)29-16-26-85-41-52-58(97)40-51-64(72(52)99)50-34-44(19-21-56(50)95)66-77(104)92-70(80(107)91-69(51)76(103)86-27-14-11-10-13-25-83)71(98)45-20-24-60(54(82)35-45)110-63-38-47-37-62(73(63)100)109-59-23-17-42(30-53(59)81)31-55-74(101)88-67(78(105)90-68(47)79(106)89-66)46-32-48(94)39-49(33-46)108-61-36-43(18-22-57(61)96)65(84)75(102)87-55/h17-24,30,32-40,55,65-71,85,98H,4-16,25-29,31,41,83-84H2,1-3H3,(H12-,86,87,88,89,90,91,92,94,95,96,97,99,100,101,102,103,104,105,106,107)/p+1/t55-,65-,66-,67+,68-,69+,70+,71-/m1/s1
InChIKey
ZSNDSTMDALTXOH-WWKUFPQRSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-52-(6-aminohexylcarbamoyl)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-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

1
References

0
Patents

1550.6206 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1551.6279 306.5
[M+Na]+ 1573.6098 321.1
[M-H]- 1549.6133 305.0
[M+NH4]+ 1568.6544 310.3
[M+K]+ 1589.5838 302.6
[M+H-H2O]+ 1533.6179 297.9
[M+HCOO]- 1595.6188 310.3
[M+CH3COO]- 1609.6345 311.1
[M+Na-2H]- 1571.5953 314.7
[M]+ 1550.6201 324.4
[M]- 1550.6211 324.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.