CID 11699089

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[(3-carboxyphenyl)methoxy]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C27H29N3O7
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC(=CC=C3)C(=O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C27H29N3O7/c31-24(28-21-11-4-5-12-23(21)36-16-18-7-2-1-3-8-18)15-30-25(14-22(29-30)27(34)35)37-17-19-9-6-10-20(13-19)26(32)33/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,28,31)(H,32,33)(H,34,35)/t21-,23-/m0/s1
InChIKey
VXFRFTFHWBCFCF-GMAHTHKFSA-N
Compound name
5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

507.20056 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.20784 215.6
[M+Na]+ 530.18978 215.5
[M-H]- 506.19328 222.1
[M+NH4]+ 525.23438 217.4
[M+K]+ 546.16372 212.2
[M+H-H2O]+ 490.19782 203.8
[M+HCOO]- 552.19876 228.5
[M+CH3COO]- 566.21441 239.2
[M+Na-2H]- 528.17523 211.2
[M]+ 507.20001 214.3
[M]- 507.20111 214.3
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

patents stripe