PubChemLite - 141360-93-2 (C28H46O5)

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/C28H46O5/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/h12,15-19,21-22,24-25,29,31-33H,7-11,13-14H2,1-6H3

InChIKey

UPQHDDLJIDVNJE-UHFFFAOYSA-N

Compound name

2,3,14-trihydroxy-17-(3-hydroxy-5,6-dimethylheptan-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]+	463.34181	216.1
[M+Na]+	485.32375	217.6
[M-H]-	461.32725	213.9
[M+NH4]+	480.36835	232.4
[M+K]+	501.29769	213.2
[M+H-H2O]+	445.33179	213.1
[M+HCOO]-	507.33273	214.0
[M+CH3COO]-	521.34838	234.1
[M+Na-2H]-	483.30920	208.8
[M]+	462.33398	210.1
[M]-	462.33508	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.34181

216.1

[M+Na]+

485.32375

217.6

[M-H]-

461.32725

213.9

[M+NH4]+

480.36835

232.4

[M+K]+

501.29769

213.2

[M+H-H2O]+

445.33179

213.1

[M+HCOO]-

507.33273

214.0

[M+CH3COO]-

521.34838

234.1

[M+Na-2H]-

483.30920

208.8

[M]+

462.33398

210.1

[M]-

462.33508

210.1

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

141360-93-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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