CID 5278188

1-[[(4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C30H41FN4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=C(C=C3)F)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C30H41FN4O7/c1-17(2)24(33-27(38)25(32-18(3)36)19-7-5-4-6-8-19)28(39)35-16-22(42-21-11-9-20(31)10-12-21)15-23(35)26(37)34-30(13-14-30)29(40)41/h9-12,17,19,22-25H,4-8,13-16H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)/t22-,23?,24+,25+/m1/s1
InChIKey
IRBWPNQHQRYFRO-MOKPPXJMSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2959 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30318 220.3
[M+Na]+ 611.28512 216.7
[M-H]- 587.28862 226.5
[M+NH4]+ 606.32972 218.3
[M+K]+ 627.25906 215.8
[M+H-H2O]+ 571.29316 213.9
[M+HCOO]- 633.29410 228.6
[M+CH3COO]- 647.30975 263.0
[M+Na-2H]- 609.27057 211.4
[M]+ 588.29535 217.3
[M]- 588.29645 217.3
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.