CID 5278187

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

Structural Information

Molecular Formula
C30H42N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=CC=C3)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C30H42N4O7/c1-18(2)24(32-27(37)25(31-19(3)35)20-10-6-4-7-11-20)28(38)34-17-22(41-21-12-8-5-9-13-21)16-23(34)26(36)33-30(14-15-30)29(39)40/h5,8-9,12-13,18,20,22-25H,4,6-7,10-11,14-17H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t22-,23?,24+,25+/m1/s1
InChIKey
AFQCPOLRCKFLDZ-MOKPPXJMSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.30536 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.31264 218.8
[M+Na]+ 593.29458 214.4
[M-H]- 569.29808 226.1
[M+NH4]+ 588.33918 217.3
[M+K]+ 609.26852 213.9
[M+H-H2O]+ 553.30262 213.0
[M+HCOO]- 615.30356 228.2
[M+CH3COO]- 629.31921 259.3
[M+Na-2H]- 591.28003 210.9
[M]+ 570.30481 216.3
[M]- 570.30591 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.