CID 5278947

Chembl193204

Structural Information

Molecular Formula
C30H43N11O5S2
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)N)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N
InChI
InChI=1S/C30H43N11O5S2/c1-41-23(7-4-11-36-29(32)33)27(45)39-20(14-17-8-9-18-5-2-3-6-19(18)13-17)26(44)40-21(25(31)43)15-47-48-16-22(28(41)46)38-24(42)10-12-37-30(34)35/h2-3,5-6,8-9,13,20-23H,4,7,10-12,14-16H2,1H3,(H2,31,43)(H,38,42)(H,39,45)(H,40,44)(H4,32,33,36)(H4,34,35,37)/t20-,21+,22-,23-/m0/s1
InChIKey
UOIKQEBGRQPUMW-BJESRGMDSA-N
Compound name
(4S,7S,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-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

701.289 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.29628 278.7
[M+Na]+ 724.27822 283.9
[M-H]- 700.28172 272.6
[M+NH4]+ 719.32282 279.8
[M+K]+ 740.25216 272.9
[M+H-H2O]+ 684.28626 253.5
[M+HCOO]- 746.28720 280.1
[M+CH3COO]- 760.30285 282.7
[M+Na-2H]- 722.26367 302.3
[M]+ 701.28845 312.5
[M]- 701.28955 312.5
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

No patent data available for this compound.