PubChemLite - Alisol f (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)O

InChI

InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1

InChIKey

YNKJSQIXVXWFBK-SLGDLKFASA-N

Compound name

(1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one

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	215.5
[M+Na]+	511.33942	220.8
[M+NH4]+	506.38402	227.2
[M+K]+	527.31336	211.4
[M-H]-	487.34292	216.3
[M+Na-2H]-	509.32487	214.9
[M]+	488.34965	216.9
[M]-	488.35075	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

215.5

[M+Na]+

511.33942

220.8

[M+NH4]+

506.38402

227.2

[M+K]+

527.31336

211.4

[M-H]-

487.34292

216.3

[M+Na-2H]-

509.32487

214.9

[M]+

488.34965

216.9

[M]-

488.35075

216.9

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

Alisol f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe