PubChemLite - Dtxsid401103152 (C45H72O14)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3

InChIKey

HXQKCVLHJXCOGN-UHFFFAOYSA-N

Compound name

[3-acetyloxy-4,5-dihydroxy-6-[[7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-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]+	837.49948	277.6
[M+Na]+	859.48142	275.9
[M+NH4]+	854.52602	276.7
[M+K]+	875.45536	281.1
[M-H]-	835.48492	270.7
[M+Na-2H]-	857.46687	292.7
[M]+	836.49165	275.3
[M]-	836.49275	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.49948

277.6

[M+Na]+

859.48142

275.9

[M+NH4]+

854.52602

276.7

[M+K]+

875.45536

281.1

[M-H]-

835.48492

270.7

[M+Na-2H]-

857.46687

292.7

[M]+

836.49165

275.3

[M]-

836.49275

275.3

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

Dtxsid401103152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe