PubChemLite - (17alpha,23s)-epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione (C29H44O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(CO)CO)C)C)C)C

InChI

InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3

InChIKey

DIKWKAQBKMFLHS-UHFFFAOYSA-N

Compound name

4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-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]+	473.32616	214.8
[M+Na]+	495.30810	220.6
[M-H]-	471.31160	218.7
[M+NH4]+	490.35270	236.6
[M+K]+	511.28204	214.8
[M+H-H2O]+	455.31614	210.2
[M+HCOO]-	517.31708	217.0
[M+CH3COO]-	531.33273	234.4
[M+Na-2H]-	493.29355	212.0
[M]+	472.31833	211.7
[M]-	472.31943	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.32616

214.8

[M+Na]+

495.30810

220.6

[M-H]-

471.31160

218.7

[M+NH4]+

490.35270

236.6

[M+K]+

511.28204

214.8

[M+H-H2O]+

455.31614

210.2

[M+HCOO]-

517.31708

217.0

[M+CH3COO]-

531.33273

234.4

[M+Na-2H]-

493.29355

212.0

[M]+

472.31833

211.7

[M]-

472.31943

211.7

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

(17alpha,23s)-epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe