PubChemLite - 141360-94-3 (C28H44O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3

InChIKey

JUHSHQMSDLSJCS-UHFFFAOYSA-N

Compound name

2,3,14-trihydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-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	214.7
[M+Na]+	483.30810	216.5
[M-H]-	459.31160	212.6
[M+NH4]+	478.35270	231.1
[M+K]+	499.28204	211.5
[M+H-H2O]+	443.31614	211.9
[M+HCOO]-	505.31708	212.9
[M+CH3COO]-	519.33273	233.5
[M+Na-2H]-	481.29355	207.5
[M]+	460.31833	208.1
[M]-	460.31943	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.32616

214.7

[M+Na]+

483.30810

216.5

[M-H]-

459.31160

212.6

[M+NH4]+

478.35270

231.1

[M+K]+

499.28204

211.5

[M+H-H2O]+

443.31614

211.9

[M+HCOO]-

505.31708

212.9

[M+CH3COO]-

519.33273

233.5

[M+Na-2H]-

481.29355

207.5

[M]+

460.31833

208.1

[M]-

460.31943

208.1

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

141360-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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