CID 16133951

562105-27-5

Structural Information

Molecular Formula
C74H74Cl2N10O17
SMILES
CN(C)CCCNC(=O)[C@@H]1C2=CC(=C(C(=C2C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O)O)CNC1C2CC3CC(C2)CC1C3)O
InChI
InChI=1S/C74H74Cl2N10O17/c1-86(2)13-3-12-78-70(96)63-44-29-51(90)45(30-79-59-37-15-32-14-33(17-37)18-38(59)16-32)66(92)57(44)43-23-35(6-8-49(43)88)60-71(97)85-64(74(100)84-63)65(91)36-7-11-53(47(76)24-36)103-56-27-40-26-55(67(56)93)102-52-10-4-31(19-46(52)75)20-48-68(94)81-61(72(98)83-62(40)73(99)82-60)39-21-41(87)28-42(22-39)101-54-25-34(5-9-50(54)89)58(77)69(95)80-48/h4-11,19,21-29,32-33,37-38,48,58-65,79,87-93H,3,12-18,20,30,77H2,1-2H3,(H,78,96)(H,80,95)(H,81,94)(H,82,99)(H,83,98)(H,84,100)(H,85,97)/t32?,33?,37?,38?,48-,58-,59?,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
MYOVAQQZMRITIE-DEBVPMPXSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-48-[(2-adamantylamino)methyl]-22-amino-5,15-dichloro-N-[3-(dimethylamino)propyl]-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-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1444.461 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1445.4683 308.7
[M+Na]+ 1467.4502 322.4
[M-H]- 1443.4537 309.7
[M+NH4]+ 1462.4948 313.0
[M+K]+ 1483.4242 309.4
[M+H-H2O]+ 1427.4583 306.3
[M+HCOO]- 1489.4592 313.1
[M+CH3COO]- 1503.4749 313.5
[M+Na-2H]- 1465.4357 313.9
[M]+ 1444.4605 320.6
[M]- 1444.4615 320.6
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.