PubChemLite - 120015-16-9 (C39H62O13)

Structural Information

Molecular Formula

SMILES

CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4=CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C

InChI

InChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)52-36-33(46)31(44)29(42)19(3)48-36)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(47)32(45)30(43)28(16-40)51-37/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3

InChIKey

DMRIOWKDQLGGAP-UHFFFAOYSA-N

Compound name

10,13-dimethyl-17-[1-[5-methyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]ethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	739.42635	267.0
[M+Na]+	761.40829	265.2
[M+NH4]+	756.45289	265.4
[M+K]+	777.38223	272.1
[M-H]-	737.41179	259.1
[M+Na-2H]-	759.39374	281.2
[M]+	738.41852	263.9
[M]-	738.41962	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.42635

267.0

[M+Na]+

761.40829

265.2

[M+NH4]+

756.45289

265.4

[M+K]+

777.38223

272.1

[M-H]-

737.41179

259.1

[M+Na-2H]-

759.39374

281.2

[M]+

738.41852

263.9

[M]-

738.41962

263.9

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

120015-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe