PubChemLite - 138995-53-6 (C47H74O15)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)OC(=O)C)OC(=O)C)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O

InChI

InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-38(54)37(53)36(52)32(61-43)21-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-39(55)40(59-27(6)50)33(22-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3

InChIKey

HZVGDAABVDIGIT-UHFFFAOYSA-N

Compound name

[6-[[3-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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]+	879.51003	286.5
[M+Na]+	901.49197	288.3
[M-H]-	877.49547	286.8
[M+NH4]+	896.53657	287.8
[M+K]+	917.46591	279.5
[M+H-H2O]+	861.50001	275.6
[M+HCOO]-	923.50095	288.7
[M+CH3COO]-	937.51660	291.5
[M+Na-2H]-	899.47742	310.6
[M]+	878.50220	296.8
[M]-	878.50330	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

879.51003

286.5

[M+Na]+

901.49197

288.3

[M-H]-

877.49547

286.8

[M+NH4]+

896.53657

287.8

[M+K]+

917.46591

279.5

[M+H-H2O]+

861.50001

275.6

[M+HCOO]-

923.50095

288.7

[M+CH3COO]-

937.51660

291.5

[M+Na-2H]-

899.47742

310.6

[M]+

878.50220

296.8

[M]-

878.50330

296.8

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

138995-53-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe