CID 5278943

Schembl30462989

Structural Information

Molecular Formula
C29H41N11O5S2
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)NC(=O)CCN=C(N)N
InChI
InChI=1S/C29H41N11O5S2/c30-24(42)21-14-46-47-15-22(37-23(41)9-11-36-29(33)34)27(45)38-19(6-3-10-35-28(31)32)25(43)39-20(26(44)40-21)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-2,4-5,7-8,12,19-22H,3,6,9-11,13-15H2,(H2,30,42)(H,37,41)(H,38,45)(H,39,43)(H,40,44)(H4,31,32,35)(H4,33,34,36)/t19-,20-,21+,22-/m0/s1
InChIKey
OCJGKWVBYGMGLC-KJJMTIBFSA-N
Compound name
(4S,7S,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-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

6
Patents

687.2734 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.28068 273.5
[M+Na]+ 710.26262 278.3
[M-H]- 686.26612 267.1
[M+NH4]+ 705.30722 274.4
[M+K]+ 726.23656 268.5
[M+H-H2O]+ 670.27066 248.0
[M+HCOO]- 732.27160 274.9
[M+CH3COO]- 746.28725 277.5
[M+Na-2H]- 708.24807 296.7
[M]+ 687.27285 306.5
[M]- 687.27395 306.5
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