CID 16074289

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]-n5-[(1s,2s)-2-benzyloxycyclohexyl]-n3-ethyl-pyrazole-3,5-dicarboxamide

Structural Information

Molecular Formula
C29H33N5O6
SMILES
CCNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C29H33N5O6/c1-2-30-28(36)22-15-23(34(33-22)16-27(35)31-20-12-13-25-26(14-20)40-18-39-25)29(37)32-21-10-6-7-11-24(21)38-17-19-8-4-3-5-9-19/h3-5,8-9,12-15,21,24H,2,6-7,10-11,16-18H2,1H3,(H,30,36)(H,31,35)(H,32,37)/t21-,24-/m0/s1
InChIKey
XVXLNCNPWZPKGU-URXFXBBRSA-N
Compound name
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-N-ethyl-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.2431 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.25038 225.4
[M+Na]+ 570.23232 224.4
[M-H]- 546.23582 236.7
[M+NH4]+ 565.27692 226.7
[M+K]+ 586.20626 223.6
[M+H-H2O]+ 530.24036 214.6
[M+HCOO]- 592.24130 239.8
[M+CH3COO]- 606.25695 255.2
[M+Na-2H]- 568.21777 222.2
[M]+ 547.24255 225.3
[M]- 547.24365 225.3
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

No patent data available for this compound.