PubChemLite - Hebevinoside i (C44H72O13)

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)OC)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O

InChI

InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3

InChIKey

PEVRNEDRRNBORS-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[[7-methoxy-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]+	809.50458	276.5
[M+Na]+	831.48652	279.4
[M-H]-	807.49002	274.7
[M+NH4]+	826.53112	277.6
[M+K]+	847.46046	271.9
[M+H-H2O]+	791.49456	266.2
[M+HCOO]-	853.49550	278.8
[M+CH3COO]-	867.51115	281.9
[M+Na-2H]-	829.47197	299.6
[M]+	808.49675	284.2
[M]-	808.49785	284.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.50458

276.5

[M+Na]+

831.48652

279.4

[M-H]-

807.49002

274.7

[M+NH4]+

826.53112

277.6

[M+K]+

847.46046

271.9

[M+H-H2O]+

791.49456

266.2

[M+HCOO]-

853.49550

278.8

[M+CH3COO]-

867.51115

281.9

[M+Na-2H]-

829.47197

299.6

[M]+

808.49675

284.2

[M]-

808.49785

284.2

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

Hebevinoside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe