PubChemLite - 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

InChIKey

RWNHLTKFBKYDOJ-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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]+	489.35748	219.8
[M+Na]+	511.33942	224.7
[M-H]-	487.34292	218.3
[M+NH4]+	506.38402	239.7
[M+K]+	527.31336	219.3
[M+H-H2O]+	471.34746	212.1
[M+HCOO]-	533.34840	214.4
[M+CH3COO]-	547.36405	237.5
[M+Na-2H]-	509.32487	219.8
[M]+	488.34965	212.8
[M]-	488.35075	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

219.8

[M+Na]+

511.33942

224.7

[M-H]-

487.34292

218.3

[M+NH4]+

506.38402

239.7

[M+K]+

527.31336

219.3

[M+H-H2O]+

471.34746

212.1

[M+HCOO]-

533.34840

214.4

[M+CH3COO]-

547.36405

237.5

[M+Na-2H]-

509.32487

219.8

[M]+

488.34965

212.8

[M]-

488.35075

212.8

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)-2,2,6a,6b,9,12a-hexamethyl-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

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