PubChemLite - [2-[3-(hydroxymethyl)-4-methoxy-2-methyl-6-[2-(2,4,4-trimethylcyclohexen-1-yl)acetyl]-9h-carbazol-1-yl]-1-methyl-ethyl] acetate (C31H39NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(CCC(C1)(C)C)CC(=O)C2=CC3=C(C=C2)NC4=C3C(=C(C(=C4CC(C)OC(=O)C)C)CO)OC

InChI

InChI=1S/C31H39NO5/c1-17-15-31(5,6)11-10-21(17)14-27(35)22-8-9-26-24(13-22)28-29(32-26)23(12-18(2)37-20(4)34)19(3)25(16-33)30(28)36-7/h8-9,13,18,32-33H,10-12,14-16H2,1-7H3

InChIKey

VSQJLOLBZSBWBW-UHFFFAOYSA-N

Compound name

1-[3-(hydroxymethyl)-4-methoxy-2-methyl-6-[2-(2,4,4-trimethylcyclohexen-1-yl)acetyl]-9H-carbazol-1-yl]propan-2-yl acetate

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]+	506.29012	227.2
[M+Na]+	528.27206	233.4
[M-H]-	504.27556	231.7
[M+NH4]+	523.31666	237.4
[M+K]+	544.24600	228.3
[M+H-H2O]+	488.28010	219.2
[M+HCOO]-	550.28104	237.8
[M+CH3COO]-	564.29669	246.3
[M+Na-2H]-	526.25751	220.8
[M]+	505.28229	233.0
[M]-	505.28339	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.29012

227.2

[M+Na]+

528.27206

233.4

[M-H]-

504.27556

231.7

[M+NH4]+

523.31666

237.4

[M+K]+

544.24600

228.3

[M+H-H2O]+

488.28010

219.2

[M+HCOO]-

550.28104

237.8

[M+CH3COO]-

564.29669

246.3

[M+Na-2H]-

526.25751

220.8

[M]+

505.28229

233.0

[M]-

505.28339

233.0

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

[2-[3-(hydroxymethyl)-4-methoxy-2-methyl-6-[2-(2,4,4-trimethylcyclohexen-1-yl)acetyl]-9h-carbazol-1-yl]-1-methyl-ethyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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