CID 5278944

Chembl408062

Structural Information

Molecular Formula
C29H43N11O4S2
SMILES
C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSS1)C(=O)N)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)NCCCN=C(N)N
InChI
InChI=1S/C29H43N11O4S2/c30-24(41)22-15-45-46-16-23(35-11-4-12-37-29(33)34)27(44)38-20(7-3-10-36-28(31)32)25(42)39-21(26(43)40-22)14-17-8-9-18-5-1-2-6-19(18)13-17/h1-2,5-6,8-9,13,20-23,35H,3-4,7,10-12,14-16H2,(H2,30,41)(H,38,44)(H,39,42)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t20-,21-,22+,23-/m0/s1
InChIKey
PDAUJFCNDYTSNI-GPJHCHHRSA-N
Compound name
(4S,7S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-13-[3-(diaminomethylideneamino)propylamino]-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

673.29407 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.30135 273.5
[M+Na]+ 696.28329 278.9
[M-H]- 672.28679 266.3
[M+NH4]+ 691.32789 274.4
[M+K]+ 712.25723 269.3
[M+H-H2O]+ 656.29133 248.3
[M+HCOO]- 718.29227 274.9
[M+CH3COO]- 732.30792 277.5
[M+Na-2H]- 694.26874 296.1
[M]+ 673.29352 305.7
[M]- 673.29462 305.7
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.