1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2h-picene-4a-carboxylic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O

InChI

InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)

InChIKey

KQTSQSVDAUIWJH-UHFFFAOYSA-N

Compound name

1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-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	212.2
[M+Na]+	493.328818	218.2
[M-H]-	469.332324	213.4
[M+NH4]+	488.373423	234.1
[M+K]+	509.302758	212.6
[M+H-H2O]+	453.336860	203.3
[M+HCOO]-	515.337801	209.9
[M+CH3COO]-	529.353451	217.2
[M+Na-2H]-	491.314266	212.3
[M]+	470.33905142	205.9
[M]-	470.34014858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

212.2

[M+Na]+

493.328818

218.2

[M-H]-

469.332324

213.4

[M+NH4]+

488.373423

234.1

[M+K]+

509.302758

212.6

[M+H-H2O]+

453.336860

203.3

[M+HCOO]-

515.337801

209.9

[M+CH3COO]-

529.353451

217.2

[M+Na-2H]-

491.314266

212.3

[M]+

470.33905142

205.9

[M]-

470.34014858

205.9

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

1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2h-picene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe