PubChemLite - 3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1h-picene-4,8a-dicarboxylic acid (C30H44O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC=C5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C30H44O5/c1-17-9-14-30(25(34)35)16-15-27(4)19(23(30)18(17)2)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h7,10,17-18,20,22-23,31H,8-9,11-16H2,1-6H3,(H,32,33)(H,34,35)

InChIKey

LRCWOCFLRVJSNG-UHFFFAOYSA-N

Compound name

3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic 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]+	485.32616	217.2
[M+Na]+	507.30810	221.8
[M-H]-	483.31160	216.9
[M+NH4]+	502.35270	235.9
[M+K]+	523.28204	216.8
[M+H-H2O]+	467.31614	209.3
[M+HCOO]-	529.31708	213.7
[M+CH3COO]-	543.33273	239.5
[M+Na-2H]-	505.29355	216.1
[M]+	484.31833	210.8
[M]-	484.31943	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

217.2

[M+Na]+

507.30810

221.8

[M-H]-

483.31160

216.9

[M+NH4]+

502.35270

235.9

[M+K]+

523.28204

216.8

[M+H-H2O]+

467.31614

209.3

[M+HCOO]-

529.31708

213.7

[M+CH3COO]-

543.33273

239.5

[M+Na-2H]-

505.29355

216.1

[M]+

484.31833

210.8

[M]-

484.31943

210.8

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

3-hydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1h-picene-4,8a-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe