CID 15955398

(3s)-n-[1-(2-anilino-2-oxo-acetyl)butyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C35H47N7O6
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C35H47N7O6/c1-6-11-25(30(43)34(47)38-23-13-8-7-9-14-23)39-33(46)29-24-15-10-12-22(24)19-42(29)35(48)28(21(4)5)41-32(45)27(20(2)3)40-31(44)26-18-36-16-17-37-26/h7-9,13-14,16-18,20-22,24-25,27-29H,6,10-12,15,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t22?,24?,25?,27-,28-,29-/m0/s1
InChIKey
ZAXBSHXBAABWPY-HISLCDISSA-N
Compound name
(3S)-N-(1-anilino-1,2-dioxohexan-3-yl)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.35876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.36604 249.0
[M+Na]+ 684.34798 240.4
[M-H]- 660.35148 254.1
[M+NH4]+ 679.39258 246.3
[M+K]+ 700.32192 242.5
[M+H-H2O]+ 644.35602 239.6
[M+HCOO]- 706.35696 256.7
[M+CH3COO]- 720.37261 282.8
[M+Na-2H]- 682.33343 265.4
[M]+ 661.35821 246.5
[M]- 661.35931 246.5
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.