CID 16074252

Schembl14078577

Structural Information

Molecular Formula
C35H43N5O7
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC(=O)O)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C35H43N5O7/c41-32(37-26-15-7-9-17-30(26)46-22-24-11-3-1-4-12-24)21-40-29(19-28(39-40)34(44)36-20-33(42)43)35(45)38-27-16-8-10-18-31(27)47-23-25-13-5-2-6-14-25/h1-6,11-14,19,26-27,30-31H,7-10,15-18,20-23H2,(H,36,44)(H,37,41)(H,38,45)(H,42,43)/t26-,27-,30-,31-/m0/s1
InChIKey
PZYOIMAGTSMUSB-FXZOGHEHSA-N
Compound name
2-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

645.3162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32348 241.2
[M+Na]+ 668.30542 234.0
[M-H]- 644.30892 249.6
[M+NH4]+ 663.35002 236.3
[M+K]+ 684.27936 231.8
[M+H-H2O]+ 628.31346 227.5
[M+HCOO]- 690.31440 251.1
[M+CH3COO]- 704.33005 271.3
[M+Na-2H]- 666.29087 235.1
[M]+ 645.31565 235.0
[M]- 645.31675 235.0
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