PubChemLite - Palovarotene (C27H30N2O2)

Structural Information

Molecular Formula

SMILES

CC1(CCC(C2=C1C=C(C(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C

InChI

InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+

InChIKey

YTFHCXIPDIHOIA-DHZHZOJOSA-N

Compound name

4-[(E)-2-[5,5,8,8-tetramethyl-3-(pyrazol-1-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

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]+	415.23802	203.9
[M+Na]+	437.21996	218.0
[M+NH4]+	432.26456	213.5
[M+K]+	453.19390	207.3
[M-H]-	413.22346	208.7
[M+Na-2H]-	435.20541	213.0
[M]+	414.23019	207.7
[M]-	414.23129	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.23802

203.9

[M+Na]+

437.21996

218.0

[M+NH4]+

432.26456

213.5

[M+K]+

453.19390

207.3

[M-H]-

413.22346

208.7

[M+Na-2H]-

435.20541

213.0

[M]+

414.23019

207.7

[M]-

414.23129

207.7

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

Palovarotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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