CID 15955395

(3s,6r)-n-[1-(2-anilino-2-oxo-acetyl)butyl]-6-fluoro-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
C35H46FN7O6
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CC[C@H](C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)F
InChI
InChI=1S/C35H46FN7O6/c1-6-10-25(30(44)34(48)39-21-11-8-7-9-12-21)40-33(47)29-22-13-14-24(36)23(22)18-43(29)35(49)28(20(4)5)42-32(46)27(19(2)3)41-31(45)26-17-37-15-16-38-26/h7-9,11-12,15-17,19-20,22-25,27-29H,6,10,13-14,18H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22?,23?,24-,25?,27+,28+,29+/m1/s1
InChIKey
JEZPZYROVJPHHH-IMDODCNBSA-N
Compound name
(3S,6R)-N-(1-anilino-1,2-dioxohexan-3-yl)-6-fluoro-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

679.34937 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.35665 252.2
[M+Na]+ 702.33859 244.6
[M-H]- 678.34209 256.4
[M+NH4]+ 697.38319 249.0
[M+K]+ 718.31253 246.2
[M+H-H2O]+ 662.34663 242.3
[M+HCOO]- 724.34757 259.0
[M+CH3COO]- 738.36322 286.5
[M+Na-2H]- 700.32404 270.9
[M]+ 679.34882 249.3
[M]- 679.34992 249.3
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.