PubChemLite - Fasciculic acid a (C36H60O8)

Structural Information

Molecular Formula

SMILES

CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)C)C

InChI

InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)

InChIKey

VOAJMYUEWCGJID-UHFFFAOYSA-N

Compound name

5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic 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]+	621.43611	235.0
[M+Na]+	643.41805	234.0
[M+NH4]+	638.46265	241.4
[M+K]+	659.39199	229.3
[M-H]-	619.42155	229.4
[M+Na-2H]-	641.40350	233.0
[M]+	620.42828	233.2
[M]-	620.42938	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.43611

235.0

[M+Na]+

643.41805

234.0

[M+NH4]+

638.46265

241.4

[M+K]+

659.39199

229.3

[M-H]-

619.42155

229.4

[M+Na-2H]-

641.40350

233.0

[M]+

620.42828

233.2

[M]-

620.42938

233.2

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

Fasciculic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe