Secobryononic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2=C(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/h20,23H,1,8-18H2,2-7H3,(H,31,32)(H,33,34)

InChIKey

GVBMRRFNKPJHKN-UHFFFAOYSA-N

Compound name

7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,8,9,10,11,12-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]+	471.346876	213.6
[M+Na]+	493.328818	216.8
[M-H]-	469.332324	213.5
[M+NH4]+	488.373423	232.5
[M+K]+	509.302758	212.1
[M+H-H2O]+	453.336860	207.6
[M+HCOO]-	515.337801	213.0
[M+CH3COO]-	529.353451	238.2
[M+Na-2H]-	491.314266	211.3
[M]+	470.33905142	208.1
[M]-	470.34014858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

213.6

[M+Na]+

493.328818

216.8

[M-H]-

469.332324

213.5

[M+NH4]+

488.373423

232.5

[M+K]+

509.302758

212.1

[M+H-H2O]+

453.336860

207.6

[M+HCOO]-

515.337801

213.0

[M+CH3COO]-

529.353451

238.2

[M+Na-2H]-

491.314266

211.3

[M]+

470.33905142

208.1

[M]-

470.34014858

208.1

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

Secobryononic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe