CID 5278186

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

Structural Information

Molecular Formula
C24H38N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)C
InChI
InChI=1S/C24H38N4O7/c1-13(2)18(26-21(32)19(25-14(3)29)15-7-5-4-6-8-15)22(33)28-12-16(30)11-17(28)20(31)27-24(9-10-24)23(34)35/h13,15-19,30H,4-12H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)(H,34,35)/t16-,17?,18+,19+/m1/s1
InChIKey
MJHGZKRSXMGZQF-DXPBQALJSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.27405 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.28133 203.2
[M+Na]+ 517.26327 200.4
[M-H]- 493.26677 207.0
[M+NH4]+ 512.30787 204.8
[M+K]+ 533.23721 199.5
[M+H-H2O]+ 477.27131 199.0
[M+HCOO]- 539.27225 211.7
[M+CH3COO]- 553.28790 244.8
[M+Na-2H]- 515.24872 195.1
[M]+ 494.27350 199.6
[M]- 494.27460 199.6
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.