CID 11527668

Schembl14078507

Structural Information

Molecular Formula
C41H49N5O5
SMILES
CC(C1=CC=CC=C1)NC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C41H49N5O5/c1-29(32-19-9-4-10-20-32)42-40(48)35-25-36(41(49)44-34-22-12-14-24-38(34)51-28-31-17-7-3-8-18-31)46(45-35)26-39(47)43-33-21-11-13-23-37(33)50-27-30-15-5-2-6-16-30/h2-10,15-20,25,29,33-34,37-38H,11-14,21-24,26-28H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t29?,33-,34-,37-,38-/m0/s1
InChIKey
PPKCKCGVWXKLLK-VENSVCAVSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(1-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

691.37335 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.38063 253.8
[M+Na]+ 714.36257 245.6
[M-H]- 690.36607 265.2
[M+NH4]+ 709.40717 247.1
[M+K]+ 730.33651 241.6
[M+H-H2O]+ 674.37061 238.1
[M+HCOO]- 736.37155 263.3
[M+CH3COO]- 750.38720 281.3
[M+Na-2H]- 712.34802 246.7
[M]+ 691.37280 246.1
[M]- 691.37390 246.1
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