CID 5278945

Chembl191639

Structural Information

Molecular Formula
C37H49N11O6S2
SMILES
C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSS1)C(=O)NCCC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)NC(=O)CCN=C(N)N
InChI
InChI=1S/C37H49N11O6S2/c38-36(39)43-15-3-6-27-33(52)47-28(19-23-7-10-24-4-1-2-5-25(24)18-23)34(53)48-29(32(51)42-16-13-22-8-11-26(49)12-9-22)20-55-56-21-30(35(54)46-27)45-31(50)14-17-44-37(40)41/h1-2,4-5,7-12,18,27-30,49H,3,6,13-17,19-21H2,(H,42,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28-,29+,30-/m0/s1
InChIKey
DYXVNDRFWPHOLI-ZXYZSCNASA-N
Compound name
(4S,7S,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-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

2
References

1
Patents

807.3309 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.33818 293.2
[M+Na]+ 830.32012 299.1
[M-H]- 806.32362 288.1
[M+NH4]+ 825.36472 294.7
[M+K]+ 846.29406 287.9
[M+H-H2O]+ 790.32816 266.4
[M+HCOO]- 852.32910 294.7
[M+CH3COO]- 866.34475 296.8
[M+Na-2H]- 828.30557 317.3
[M]+ 807.33035 328.9
[M]- 807.33145 328.9
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

patents stripe