PubChemLite - 148054-13-1 (C36H50O14)

Structural Information

Molecular Formula

SMILES

CC1=C(CC(OC1=O)C(C)C2=CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)COC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3

InChIKey

FOBLFFYOXRPILL-UHFFFAOYSA-N

Compound name

[5,6,14-trihydroxy-10,13-dimethyl-17-[1-[5-methyl-6-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate

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]+	707.32735	252.2
[M+Na]+	729.30929	255.4
[M-H]-	705.31279	250.0
[M+NH4]+	724.35389	253.4
[M+K]+	745.28323	249.5
[M+H-H2O]+	689.31733	242.3
[M+HCOO]-	751.31827	255.1
[M+CH3COO]-	765.33392	258.7
[M+Na-2H]-	727.29474	273.0
[M]+	706.31952	258.9
[M]-	706.32062	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.32735

252.2

[M+Na]+

729.30929

255.4

[M-H]-

705.31279

250.0

[M+NH4]+

724.35389

253.4

[M+K]+

745.28323

249.5

[M+H-H2O]+

689.31733

242.3

[M+HCOO]-

751.31827

255.1

[M+CH3COO]-

765.33392

258.7

[M+Na-2H]-

727.29474

273.0

[M]+

706.31952

258.9

[M]-

706.32062

258.9

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

148054-13-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe