CID 3008007

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

Structural Information

Molecular Formula
C35H45N7O7
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCC(=O)C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C35H45N7O7/c1-6-10-24(30(44)34(48)38-21-11-8-7-9-12-21)39-33(47)29-22-13-14-26(43)23(22)18-42(29)35(49)28(20(4)5)41-32(46)27(19(2)3)40-31(45)25-17-36-15-16-37-25/h7-9,11-12,15-17,19-20,22-24,27-29H,6,10,13-14,18H2,1-5H3,(H,38,48)(H,39,47)(H,40,45)(H,41,46)/t22?,23?,24?,27-,28-,29-/m0/s1
InChIKey
WZPZYFJBLRHVOA-SNZGKEHTSA-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]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

675.3381 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.34538 248.5
[M+Na]+ 698.32732 250.8
[M-H]- 674.33082 249.8
[M+NH4]+ 693.37192 251.2
[M+K]+ 714.30126 246.6
[M+H-H2O]+ 658.33536 241.2
[M+HCOO]- 720.33630 252.2
[M+CH3COO]- 734.35195 285.8
[M+Na-2H]- 696.31277 266.7
[M]+ 675.33755 284.0
[M]- 675.33865 284.0
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.