CID 11629036

Schembl14078460

Structural Information

Molecular Formula
C42H49N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)N3CCC4=CC=CC=C4C3)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)51-28-30-13-3-1-4-14-30)27-47-37(25-36(45-47)42(50)46-24-23-32-17-7-8-18-33(32)26-46)41(49)44-35-20-10-12-22-39(35)52-29-31-15-5-2-6-16-31/h1-8,13-18,25,34-35,38-39H,9-12,19-24,26-29H2,(H,43,48)(H,44,49)/t34-,35-,38-,39-/m0/s1
InChIKey
YAMULYGHARIGGH-MHAZMVRYSA-N
Compound name
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

703.37335 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.380626 255.3
[M+Na]+ 726.362568 247.6
[M-H]- 702.366074 265.4
[M+NH4]+ 721.407173 247.6
[M+K]+ 742.336508 242.3
[M+H-H2O]+ 686.370610 238.3
[M+HCOO]- 748.371551 259.4
[M+CH3COO]- 762.387201 253.6
[M+Na-2H]- 724.348016 247.7
[M]+ 703.37280142 245.5
[M]- 703.37389858 245.5
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