CID 5278948

Chembl192988

Structural Information

Molecular Formula
C38H51N11O6S2
SMILES
CN1[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C1=O)NC(=O)CCN=C(N)N)C(=O)NCCC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C38H51N11O6S2/c1-49-31(7-4-16-44-37(39)40)35(54)47-28(20-24-8-11-25-5-2-3-6-26(25)19-24)34(53)48-29(33(52)43-17-14-23-9-12-27(50)13-10-23)21-56-57-22-30(36(49)55)46-32(51)15-18-45-38(41)42/h2-3,5-6,8-13,19,28-31,50H,4,7,14-18,20-22H2,1H3,(H,43,52)(H,46,51)(H,47,54)(H,48,53)(H4,39,40,44)(H4,41,42,45)/t28-,29+,30-,31-/m0/s1
InChIKey
MARRJEHZNHPBTI-JVVMDBNWSA-N
Compound name
(4S,7S,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-11-methyl-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.3465 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.35378 298.5
[M+Na]+ 844.33572 304.8
[M-H]- 820.33922 293.8
[M+NH4]+ 839.38032 300.2
[M+K]+ 860.30966 292.4
[M+H-H2O]+ 804.34376 272.0
[M+HCOO]- 866.34470 300.1
[M+CH3COO]- 880.36035 302.1
[M+Na-2H]- 842.32117 323.0
[M]+ 821.34595 335.0
[M]- 821.34705 335.0
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.