CID 5278946

Chembl436083

Structural Information

Molecular Formula
C37H51N11O5S2
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)NCCCN=C(N)N
InChI
InChI=1S/C37H51N11O5S2/c38-36(39)44-15-3-7-28-33(51)47-29(20-24-8-11-25-5-1-2-6-26(25)19-24)34(52)48-31(32(50)43-18-14-23-9-12-27(49)13-10-23)22-55-54-21-30(35(53)46-28)42-16-4-17-45-37(40)41/h1-2,5-6,8-13,19,28-31,42,49H,3-4,7,14-18,20-22H2,(H,43,50)(H,46,53)(H,47,51)(H,48,52)(H4,38,39,44)(H4,40,41,45)/t28-,29-,30-,31+/m0/s1
InChIKey
IQSJJMLXLNCKSX-XHPANXIASA-N
Compound name
(4S,7S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-13-[3-(diaminomethylideneamino)propylamino]-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

1
References

0
Patents

793.3516 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.35888 293.0
[M+Na]+ 816.34082 299.5
[M-H]- 792.34432 287.1
[M+NH4]+ 811.38542 294.5
[M+K]+ 832.31476 288.5
[M+H-H2O]+ 776.34886 266.5
[M+HCOO]- 838.34980 294.5
[M+CH3COO]- 852.36545 296.6
[M+Na-2H]- 814.32627 316.5
[M]+ 793.35105 328.0
[M]- 793.35215 328.0
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.