CID 9896260

Zep-3

Structural Information

Molecular Formula
C34H49N7O8
SMILES
CCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCC(=O)N3
InChI
InChI=1S/C34H49N7O8/c1-2-3-4-5-6-14-29(43)36-17-10-9-13-25(34(48)49)39-32(46)26(18-21-20-37-23-12-8-7-11-22(21)23)40-33(47)27(19-28(35)42)41-31(45)24-15-16-30(44)38-24/h7-8,11-12,20,24-27,37H,2-6,9-10,13-19H2,1H3,(H2,35,42)(H,36,43)(H,38,44)(H,39,46)(H,40,47)(H,41,45)(H,48,49)/t24-,25-,26-,27-/m0/s1
InChIKey
RFDMQNKNNCOSFL-FWEHEUNISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-(octanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

683.36426 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.37154 250.2
[M+Na]+ 706.35348 251.1
[M-H]- 682.35698 249.9
[M+NH4]+ 701.39808 252.0
[M+K]+ 722.32742 252.1
[M+H-H2O]+ 666.36152 228.6
[M+HCOO]- 728.36246 253.0
[M+CH3COO]- 742.37811 283.1
[M+Na-2H]- 704.33893 270.2
[M]+ 683.36371 279.6
[M]- 683.36481 279.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe