CID 16074303

1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[(1s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-5-[(tricyclo[3.3.1.13,7]dec-2-ylamino)carbonyl]-

Structural Information

Molecular Formula
C30H38N4O5
SMILES
C1CCC([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)OCC6=CC=CC=C6
InChI
InChI=1S/C30H38N4O5/c35-27(31-23-8-4-5-9-26(23)39-17-18-6-2-1-3-7-18)16-34-25(15-24(33-34)30(37)38)29(36)32-28-21-11-19-10-20(13-21)14-22(28)12-19/h1-3,6-7,15,19-23,26,28H,4-5,8-14,16-17H2,(H,31,35)(H,32,36)(H,37,38)/t19?,20?,21?,22?,23-,26?,28?/m0/s1
InChIKey
SBGZKSXZAZLIOP-YAVMNXTQSA-N
Compound name
5-(2-adamantylcarbamoyl)-1-[2-oxo-2-[[(1S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.28424 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29152 207.1
[M+Na]+ 557.27346 200.3
[M-H]- 533.27696 204.9
[M+NH4]+ 552.31806 213.5
[M+K]+ 573.24740 197.6
[M+H-H2O]+ 517.28150 196.6
[M+HCOO]- 579.28244 205.1
[M+CH3COO]- 593.29809 207.7
[M+Na-2H]- 555.25891 207.9
[M]+ 534.28369 203.9
[M]- 534.28479 203.9
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

No patent data available for this compound.