CID 16074281

Schembl14078618

Structural Information

Molecular Formula
C27H28N4O7
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C27H28N4O7/c32-25(28-18-10-11-23-24(12-18)38-16-37-23)14-31-21(13-20(30-31)27(34)35)26(33)29-19-8-4-5-9-22(19)36-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,19,22H,4-5,8-9,14-16H2,(H,28,32)(H,29,33)(H,34,35)/t19-,22-/m0/s1
InChIKey
OHOOYIKFGQPPPR-UGKGYDQZSA-N
Compound name
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

520.1958 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20308 216.0
[M+Na]+ 543.18502 216.0
[M-H]- 519.18852 226.4
[M+NH4]+ 538.22962 217.9
[M+K]+ 559.15896 215.5
[M+H-H2O]+ 503.19306 206.0
[M+HCOO]- 565.19400 228.7
[M+CH3COO]- 579.20965 245.3
[M+Na-2H]- 541.17047 212.8
[M]+ 520.19525 215.7
[M]- 520.19635 215.7
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