PubChemLite - 118711-55-0 (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(CO)CO)O

InChI

InChI=1S/C30H48O5/c1-25(2)12-14-29(24(34)35)15-13-27(4)19(20(29)16-25)6-7-21-26(3)10-9-23(33)30(17-31,18-32)22(26)8-11-28(21,27)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20?,21?,22?,23-,26+,27+,28+,29-/m0/s1

InChIKey

OHJPCHGKSLDGLV-LAYFXRAMSA-N

Compound name

(4aS,6aS,6bR,10S,12aR)-10-hydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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	221.5
[M+Na]+	511.33942	225.6
[M-H]-	487.34292	219.6
[M+NH4]+	506.38402	241.1
[M+K]+	527.31336	219.9
[M+H-H2O]+	471.34746	213.3
[M+HCOO]-	533.34840	216.1
[M+CH3COO]-	547.36405	224.5
[M+Na-2H]-	509.32487	221.7
[M]+	488.34965	214.0
[M]-	488.35075	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

221.5

[M+Na]+

511.33942

225.6

[M-H]-

487.34292

219.6

[M+NH4]+

506.38402

241.1

[M+K]+

527.31336

219.9

[M+H-H2O]+

471.34746

213.3

[M+HCOO]-

533.34840

216.1

[M+CH3COO]-

547.36405

224.5

[M+Na-2H]-

509.32487

221.7

[M]+

488.34965

214.0

[M]-

488.35075

214.0

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

118711-55-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe