CID 9936388

618430-39-0

Structural Information

Molecular Formula
C31H33ClN2O3
SMILES
CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C
InChI
InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1
InChIKey
PGXYIBJJCLWJST-MUUNZHRXSA-N
Compound name
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

134
Patents

516.21796 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.22524 231.0
[M+Na]+ 539.20718 246.1
[M+NH4]+ 534.25178 237.6
[M+K]+ 555.18112 236.8
[M-H]- 515.21068 240.2
[M+Na-2H]- 537.19263 238.3
[M]+ 516.21741 236.2
[M]- 516.21851 236.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe