CID 11679300

Schembl14078415

Structural Information

Molecular Formula
C44H49N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC3=CC=CC4=CC=CC=C43)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C44H49N5O5/c50-42(46-36-22-9-11-24-40(36)53-29-31-14-3-1-4-15-31)28-49-39(44(52)47-37-23-10-12-25-41(37)54-30-32-16-5-2-6-17-32)26-38(48-49)43(51)45-27-34-20-13-19-33-18-7-8-21-35(33)34/h1-8,13-21,26,36-37,40-41H,9-12,22-25,27-30H2,(H,45,51)(H,46,50)(H,47,52)/t36-,37-,40-,41-/m0/s1
InChIKey
NRJVWPNGGWODCP-INYRUHCESA-N
Compound name
3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

727.37335 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.38063 258.4
[M+Na]+ 750.36257 251.7
[M-H]- 726.36607 270.5
[M+NH4]+ 745.40717 251.1
[M+K]+ 766.33651 246.6
[M+H-H2O]+ 710.37061 241.8
[M+HCOO]- 772.37155 268.2
[M+CH3COO]- 786.38720 257.6
[M+Na-2H]- 748.34802 253.9
[M]+ 727.37280 252.2
[M]- 727.37390 252.2
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