CID 15955393

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

Structural Information

Molecular Formula
C35H45F2N7O6
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCC(C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)(F)F
InChI
InChI=1S/C35H45F2N7O6/c1-6-10-24(29(45)33(49)40-21-11-8-7-9-12-21)41-32(48)28-22-13-14-35(36,37)23(22)18-44(28)34(50)27(20(4)5)43-31(47)26(19(2)3)42-30(46)25-17-38-15-16-39-25/h7-9,11-12,15-17,19-20,22-24,26-28H,6,10,13-14,18H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t22?,23?,24?,26-,27-,28-/m0/s1
InChIKey
XFFIMTGYGTXERT-SVKPFUFZSA-N
Compound name
(3S)-N-(1-anilino-1,2-dioxohexan-3-yl)-6,6-difluoro-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.33997 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.34725 253.0
[M+Na]+ 720.32919 246.7
[M-H]- 696.33269 255.9
[M+NH4]+ 715.37379 251.1
[M+K]+ 736.30313 248.4
[M+H-H2O]+ 680.33723 243.5
[M+HCOO]- 742.33817 258.8
[M+CH3COO]- 756.35382 288.1
[M+Na-2H]- 718.31464 270.1
[M]+ 697.33942 287.6
[M]- 697.34052 287.6
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.