PubChemLite - Petrosaspongiolide m (C27H40O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@H]2C[C@@H](O1)C5=CC(=O)OC5O)C)(C)C)C

InChI

InChI=1S/C27H40O6/c1-15(28)31-24-16-7-8-21-26(4,12-9-20-25(2,3)10-6-11-27(20,21)5)18(16)14-19(32-24)17-13-22(29)33-23(17)30/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20-,21-,23?,24+,26-,27-/m0/s1

InChIKey

RVWQZLJUVIFAOY-GQLPRRODSA-N

Compound name

[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate

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]+	461.28978	210.0
[M+Na]+	483.27172	213.8
[M-H]-	459.27522	216.4
[M+NH4]+	478.31632	225.5
[M+K]+	499.24566	211.9
[M+H-H2O]+	443.27976	203.2
[M+HCOO]-	505.28070	211.4
[M+CH3COO]-	519.29635	235.3
[M+Na-2H]-	481.25717	207.1
[M]+	460.28195	206.1
[M]-	460.28305	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.28978

210.0

[M+Na]+

483.27172

213.8

[M-H]-

459.27522

216.4

[M+NH4]+

478.31632

225.5

[M+K]+

499.24566

211.9

[M+H-H2O]+

443.27976

203.2

[M+HCOO]-

505.28070

211.4

[M+CH3COO]-

519.29635

235.3

[M+Na-2H]-

481.25717

207.1

[M]+

460.28195

206.1

[M]-

460.28305

206.1

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

Petrosaspongiolide m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe