3,4-seco-olean-12-ene-3,28-dioic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1CC[C@@]2(C([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC[C@@]4(C3CC(CC4)(C)C)C(=O)O)C)C

InChI

InChI=1S/C30H48O4/c1-19(2)20-10-13-29(7)23(27(20,5)12-11-24(31)32)9-8-21-22-18-26(3,4)14-16-30(22,25(33)34)17-15-28(21,29)6/h8,19-20,22-23H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20?,22?,23?,27-,28+,29+,30-/m0/s1

InChIKey

NQCJFEBTNHJJIB-FQANCPSYSA-N

Compound name

(1S,4aR,4bS,6aS)-1-(2-carboxyethyl)-1,4a,4b,9,9-pentamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-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]+	473.362536	215.2
[M+Na]+	495.344478	218.1
[M-H]-	471.347984	215.1
[M+NH4]+	490.389083	234.1
[M+K]+	511.318418	213.9
[M+H-H2O]+	455.352520	209.1
[M+HCOO]-	517.353461	214.4
[M+CH3COO]-	531.369111	238.8
[M+Na-2H]-	493.329926	212.8
[M]+	472.35471142	210.3
[M]-	472.35580858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

215.2

[M+Na]+

495.344478

218.1

[M-H]-

471.347984

215.1

[M+NH4]+

490.389083

234.1

[M+K]+

511.318418

213.9

[M+H-H2O]+

455.352520

209.1

[M+HCOO]-

517.353461

214.4

[M+CH3COO]-

531.369111

238.8

[M+Na-2H]-

493.329926

212.8

[M]+

472.35471142

210.3

[M]-

472.35580858

210.3

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

3,4-seco-olean-12-ene-3,28-dioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe