CID 3009731

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

Structural Information

Molecular Formula
C37H48FN7O8
SMILES
CCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H]3CC[C@H]([C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)F
InChI
InChI=1S/C37H48FN7O8/c1-6-25(31(46)35(50)42-26(37(52)53)16-21-10-8-7-9-11-21)41-34(49)30-22-12-13-24(38)23(22)18-45(30)36(51)29(20(4)5)44-33(48)28(19(2)3)43-32(47)27-17-39-14-15-40-27/h7-11,14-15,17,19-20,22-26,28-30H,6,12-13,16,18H2,1-5H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t22-,23-,24+,25?,26-,28-,29-,30-/m0/s1
InChIKey
SFUSKYYFXQYRKR-DAZVBDRUSA-N
Compound name
(2S)-2-[[3-[[(3S,3aS,6R,6aR)-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-carbonyl]amino]-2-oxopentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.35486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.36214 259.3
[M+Na]+ 760.34408 260.7
[M-H]- 736.34758 261.9
[M+NH4]+ 755.38868 262.0
[M+K]+ 776.31802 256.3
[M+H-H2O]+ 720.35212 236.2
[M+HCOO]- 782.35306 262.8
[M+CH3COO]- 796.36871 295.3
[M+Na-2H]- 758.32953 279.1
[M]+ 737.35431 297.3
[M]- 737.35541 297.3
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.