PubChemLite - 10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C

InChI

InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)

InChIKey

FFMVHFPLIIYYNC-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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]+	487.34181	216.9
[M+Na]+	509.32375	222.7
[M+NH4]+	504.36835	229.7
[M+K]+	525.29769	208.4
[M-H]-	485.32725	217.1
[M+Na-2H]-	507.30920	218.2
[M]+	486.33398	218.2
[M]-	486.33508	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

216.9

[M+Na]+

509.32375

222.7

[M+NH4]+

504.36835

229.7

[M+K]+

525.29769

208.4

[M-H]-

485.32725

217.1

[M+Na-2H]-

507.30920

218.2

[M]+

486.33398

218.2

[M]-

486.33508

218.2

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

10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe