PubChemLite - Secoisobryononic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC=C2C(C1(C)CCC(=O)O)CCC3(C2(CCC4(C3CC(CC4)(C)C(=O)O)C)C)C

InChI

InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h9,20-21,23H,1,8,10-18H2,2-7H3,(H,31,32)(H,33,34)

InChIKey

NTFLZJIEKFOVHF-UHFFFAOYSA-N

Compound name

7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic 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]+	471.34688	213.6
[M+Na]+	493.32882	216.8
[M-H]-	469.33232	213.5
[M+NH4]+	488.37342	232.5
[M+K]+	509.30276	212.1
[M+H-H2O]+	453.33686	207.6
[M+HCOO]-	515.33780	213.0
[M+CH3COO]-	529.35345	238.2
[M+Na-2H]-	491.31427	211.3
[M]+	470.33905	208.1
[M]-	470.34015	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

213.6

[M+Na]+

493.32882

216.8

[M-H]-

469.33232

213.5

[M+NH4]+

488.37342

232.5

[M+K]+

509.30276

212.1

[M+H-H2O]+

453.33686

207.6

[M+HCOO]-

515.33780

213.0

[M+CH3COO]-

529.35345

238.2

[M+Na-2H]-

491.31427

211.3

[M]+

470.33905

208.1

[M]-

470.34015

208.1

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

Secoisobryononic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe