PubChemLite - 94203-53-9 (C25H38O5S)

Structural Information

Molecular Formula

SMILES

CC1(CCCC2(C1CCC3(C2CC/C(=C\OS(=O)(=O)O)/C3CCC4=COC=C4)C)C)C

InChI

InChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/b19-17+

InChIKey

WGQUKTHZSJRQFE-HTXNQAPBSA-N

Compound name

[(E)-[1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate

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]+	451.25128	205.5
[M+Na]+	473.23322	209.8
[M-H]-	449.23672	210.4
[M+NH4]+	468.27782	222.4
[M+K]+	489.20716	206.4
[M+H-H2O]+	433.24126	200.6
[M+HCOO]-	495.24220	208.9
[M+CH3COO]-	509.25785	225.7
[M+Na-2H]-	471.21867	207.4
[M]+	450.24345	205.9
[M]-	450.24455	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.25128

205.5

[M+Na]+

473.23322

209.8

[M-H]-

449.23672

210.4

[M+NH4]+

468.27782

222.4

[M+K]+

489.20716

206.4

[M+H-H2O]+

433.24126

200.6

[M+HCOO]-

495.24220

208.9

[M+CH3COO]-

509.25785

225.7

[M+Na-2H]-

471.21867

207.4

[M]+

450.24345

205.9

[M]-

450.24455

205.9

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

94203-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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