PubChemLite - 287930-77-2 (C29H28ClNO2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1CC[C@@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O)O

InChI

InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1

InChIKey

ZSHIDKYITZZTLA-FCPABOFRSA-N

Compound name

(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	458.18813	215.0
[M+Na]+	480.17007	221.1
[M-H]-	456.17357	220.6
[M+NH4]+	475.21467	222.3
[M+K]+	496.14401	211.5
[M+H-H2O]+	440.17811	204.6
[M+HCOO]-	502.17905	223.9
[M+CH3COO]-	516.19470	221.6
[M+Na-2H]-	478.15552	216.0
[M]+	457.18030	216.8
[M]-	457.18140	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.18813

215.0

[M+Na]+

480.17007

221.1

[M-H]-

456.17357

220.6

[M+NH4]+

475.21467

222.3

[M+K]+

496.14401

211.5

[M+H-H2O]+

440.17811

204.6

[M+HCOO]-

502.17905

223.9

[M+CH3COO]-

516.19470

221.6

[M+Na-2H]-

478.15552

216.0

[M]+

457.18030

216.8

[M]-

457.18140

216.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

287930-77-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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