(2r,4as,6as,6ar,8as,9r,10s,14as)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1h-picene-2-carboxylic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O

InChI

InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18,20-23,32H,8-17H2,1-7H3,(H,33,34)/t18-,20?,21?,22?,23-,25+,26+,27+,28+,29+,30-/m0/s1

InChIKey

SWVZUKMWVDSFBK-TUUAWXPFSA-N

Compound name

(2R,4aS,6aS,6aR,8aS,9R,10S,14aS)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-2-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	213.3
[M+Na]+	495.344478	218.3
[M-H]-	471.347984	214.0
[M+NH4]+	490.389083	235.0
[M+K]+	511.318418	212.9
[M+H-H2O]+	455.352520	204.6
[M+HCOO]-	517.353461	209.5
[M+CH3COO]-	531.369111	238.9
[M+Na-2H]-	493.329926	212.5
[M]+	472.35471142	205.6
[M]-	472.35580858	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

213.3

[M+Na]+

495.344478

218.3

[M-H]-

471.347984

214.0

[M+NH4]+

490.389083

235.0

[M+K]+

511.318418

212.9

[M+H-H2O]+

455.352520

204.6

[M+HCOO]-

517.353461

209.5

[M+CH3COO]-

531.369111

238.9

[M+Na-2H]-

493.329926

212.5

[M]+

472.35471142

205.6

[M]-

472.35580858

205.6

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

(2r,4as,6as,6ar,8as,9r,10s,14as)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1h-picene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe