CID 15955396

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

Structural Information

Molecular Formula
C35H45N7O6
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3=CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C35H45N7O6/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/h7-9,13-14,16-21,24-25,27-29H,6,10-12,15H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t24?,25?,27-,28-,29-/m0/s1
InChIKey
AIHBVBKKILEVPV-SJRGXVGTSA-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]-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.34314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.35042 249.1
[M+Na]+ 682.33236 241.3
[M-H]- 658.33586 254.7
[M+NH4]+ 677.37696 246.4
[M+K]+ 698.30630 243.2
[M+H-H2O]+ 642.34040 239.4
[M+HCOO]- 704.34134 258.1
[M+CH3COO]- 718.35699 282.3
[M+Na-2H]- 680.31781 264.2
[M]+ 659.34259 247.9
[M]- 659.34369 247.9
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.