CID 3009729

(2s)-2-[[3-[[(3s,3as,6ar)-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-carbonyl]amino]-2-oxo-pentanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C37H47F2N7O8
SMILES
CCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H]3CCC([C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)(F)F
InChI
InChI=1S/C37H47F2N7O8/c1-6-24(30(47)34(51)43-25(36(53)54)16-21-10-8-7-9-11-21)42-33(50)29-22-12-13-37(38,39)23(22)18-46(29)35(52)28(20(4)5)45-32(49)27(19(2)3)44-31(48)26-17-40-14-15-41-26/h7-11,14-15,17,19-20,22-25,27-29H,6,12-13,16,18H2,1-5H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t22-,23-,24?,25-,27-,28-,29-/m0/s1
InChIKey
WADOXNULUBWAJE-VYWAULSYSA-N
Compound name
(2S)-2-[[3-[[(3S,3aS,6aR)-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-carbonyl]amino]-2-oxopentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.3454 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.35268 258.0
[M+Na]+ 778.33462 259.9
[M-H]- 754.33812 261.1
[M+NH4]+ 773.37922 260.9
[M+K]+ 794.30856 253.9
[M+H-H2O]+ 738.34266 235.1
[M+HCOO]- 800.34360 261.7
[M+CH3COO]- 814.35925 296.8
[M+Na-2H]- 776.32007 278.5
[M]+ 755.34485 296.0
[M]- 755.34595 296.0
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.