CID 16074206

Schembl14078521

Structural Information

Molecular Formula
C42H49N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC3CCC4=CC=CC=C34)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C42H49N5O5/c48-40(43-34-19-9-11-21-38(34)51-27-29-13-3-1-4-14-29)26-47-37(25-36(46-47)41(49)44-33-24-23-31-17-7-8-18-32(31)33)42(50)45-35-20-10-12-22-39(35)52-28-30-15-5-2-6-16-30/h1-8,13-18,25,33-35,38-39H,9-12,19-24,26-28H2,(H,43,48)(H,44,49)(H,45,50)/t33?,34-,35-,38-,39-/m0/s1
InChIKey
RVOJWIXNASWDBP-HMQYWCMKSA-N
Compound name
3-N-(2,3-dihydro-1H-inden-1-yl)-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

703.37335 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.38063 250.2
[M+Na]+ 726.36257 242.5
[M-H]- 702.36607 263.0
[M+NH4]+ 721.40717 246.0
[M+K]+ 742.33651 238.3
[M+H-H2O]+ 686.37061 236.0
[M+HCOO]- 748.37155 259.4
[M+CH3COO]- 762.38720 250.1
[M+Na-2H]- 724.34802 242.2
[M]+ 703.37280 242.4
[M]- 703.37390 242.4
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