PubChemLite - (3s,4s,4ar,6ar,6bs,8r,8as,9s,12as,14ar,14br)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C=O)O)C)C

InChI

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

InChIKey

RJEBVLDZINEMCO-UHFFFAOYSA-N

Compound name

3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

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	218.7
[M+Na]+	511.33942	224.8
[M-H]-	487.34292	217.6
[M+NH4]+	506.38402	239.0
[M+K]+	527.31336	218.8
[M+H-H2O]+	471.34746	210.8
[M+HCOO]-	533.34840	214.3
[M+CH3COO]-	547.36405	237.9
[M+Na-2H]-	509.32487	219.4
[M]+	488.34965	212.7
[M]-	488.35075	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

218.7

[M+Na]+

511.33942

224.8

[M-H]-

487.34292

217.6

[M+NH4]+

506.38402

239.0

[M+K]+

527.31336

218.8

[M+H-H2O]+

471.34746

210.8

[M+HCOO]-

533.34840

214.3

[M+CH3COO]-

547.36405

237.9

[M+Na-2H]-

509.32487

219.4

[M]+

488.34965

212.7

[M]-

488.35075

212.7

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

(3s,4s,4ar,6ar,6bs,8r,8as,9s,12as,14ar,14br)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe