PubChemLite - 90685-93-1 (C28H42O6)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2C1(CCC3C2C(CC4C3(C(=O)CCC4O)C)O)C)C5CC6(C(O6)(C(=O)O5)C)C

InChI

InChI=1S/C28H42O6/c1-14(21-13-26(3)28(5,34-26)24(32)33-21)15-6-7-16-23-17(10-11-25(15,16)2)27(4)18(12-20(23)30)19(29)8-9-22(27)31/h14-21,23,29-30H,6-13H2,1-5H3

InChIKey

DGMHVWLIESGCSH-UHFFFAOYSA-N

Compound name

4-[1-(4,7-dihydroxy-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-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]+	475.30541	209.2
[M+Na]+	497.28735	215.3
[M-H]-	473.29085	215.1
[M+NH4]+	492.33195	221.6
[M+K]+	513.26129	214.2
[M+H-H2O]+	457.29539	204.9
[M+HCOO]-	519.29633	204.8
[M+CH3COO]-	533.31198	214.8
[M+Na-2H]-	495.27280	207.2
[M]+	474.29758	208.5
[M]-	474.29868	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.30541

209.2

[M+Na]+

497.28735

215.3

[M-H]-

473.29085

215.1

[M+NH4]+

492.33195

221.6

[M+K]+

513.26129

214.2

[M+H-H2O]+

457.29539

204.9

[M+HCOO]-

519.29633

204.8

[M+CH3COO]-

533.31198

214.8

[M+Na-2H]-

495.27280

207.2

[M]+

474.29758

208.5

[M]-

474.29868

208.5

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

90685-93-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe