PubChemLite - Vinaginsenoside r2 (C43H72O15)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C6(C2C(C(CC6)O)(C)C)C)C)OC7C(C(C(CO7)O)O)O)O)O

InChI

InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3

InChIKey

URPKGNJHPFKECW-UHFFFAOYSA-N

Compound name

[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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]+	829.49438	281.4
[M+Na]+	851.47632	283.8
[M-H]-	827.47982	279.4
[M+NH4]+	846.52092	282.2
[M+K]+	867.45026	281.7
[M+H-H2O]+	811.48436	273.3
[M+HCOO]-	873.48530	283.2
[M+CH3COO]-	887.50095	286.1
[M+Na-2H]-	849.46177	300.2
[M]+	828.48655	282.6
[M]-	828.48765	282.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.49438

281.4

[M+Na]+

851.47632

283.8

[M-H]-

827.47982

279.4

[M+NH4]+

846.52092

282.2

[M+K]+

867.45026

281.7

[M+H-H2O]+

811.48436

273.3

[M+HCOO]-

873.48530

283.2

[M+CH3COO]-

887.50095

286.1

[M+Na-2H]-

849.46177

300.2

[M]+

828.48655

282.6

[M]-

828.48765

282.6

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

Vinaginsenoside r2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe