PubChemLite - (3beta,5alpha,9alpha,14alpha,22e,24r)-3,5,9,14-tetrahydroxyergosta-7,22-dien-6-one (C28H44O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2(C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C)O

InChI

InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+

InChIKey

RLODFSODJNFIMP-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,5,9,14-tetrahydroxy-10,13-dimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-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]+	461.32616	213.9
[M+Na]+	483.30810	218.0
[M-H]-	459.31160	212.2
[M+NH4]+	478.35270	234.1
[M+K]+	499.28204	212.4
[M+H-H2O]+	443.31614	211.1
[M+HCOO]-	505.31708	213.3
[M+CH3COO]-	519.33273	230.0
[M+Na-2H]-	481.29355	211.1
[M]+	460.31833	209.0
[M]-	460.31943	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.32616

213.9

[M+Na]+

483.30810

218.0

[M-H]-

459.31160

212.2

[M+NH4]+

478.35270

234.1

[M+K]+

499.28204

212.4

[M+H-H2O]+

443.31614

211.1

[M+HCOO]-

505.31708

213.3

[M+CH3COO]-

519.33273

230.0

[M+Na-2H]-

481.29355

211.1

[M]+

460.31833

209.0

[M]-

460.31943

209.0

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

(3beta,5alpha,9alpha,14alpha,22e,24r)-3,5,9,14-tetrahydroxyergosta-7,22-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe