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
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-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]+ 704.38063 255.3
[M+Na]+ 726.36257 247.6
[M-H]- 702.36607 265.4
[M+NH4]+ 721.40717 247.6
[M+K]+ 742.33651 242.3
[M+H-H2O]+ 686.37061 238.3
[M+HCOO]- 748.37155 259.4
[M+CH3COO]- 762.38720 253.6
[M+Na-2H]- 724.34802 247.7
[M]+ 703.37280 245.5
[M]- 703.37390 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