CID 504168

1-({1-[2-(2-acetylamino-2-cyclohexyl-acetylamino)-3-methyl-butyryl]-pyrrolidine-2-carbonyl}-amino)-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C24H38N4O6
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2(CC2)C(=O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)C
InChI
InChI=1S/C24H38N4O6/c1-14(2)18(26-21(31)19(25-15(3)29)16-8-5-4-6-9-16)22(32)28-13-7-10-17(28)20(30)27-24(11-12-24)23(33)34/h14,16-19H,4-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)/t17-,18-,19-/m0/s1
InChIKey
JHODGPVVORCEJM-FHWLQOOXSA-N
Compound name
1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.27914 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.28642 202.8
[M+Na]+ 501.26836 199.8
[M-H]- 477.27186 207.6
[M+NH4]+ 496.31296 205.5
[M+K]+ 517.24230 198.9
[M+H-H2O]+ 461.27640 197.8
[M+HCOO]- 523.27734 212.6
[M+CH3COO]- 537.29299 243.0
[M+Na-2H]- 499.25381 195.1
[M]+ 478.27859 199.0
[M]- 478.27969 199.0
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.