PubChemLite - Vinaginsenoside r11 (C41H70O14)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(C(O5)(C)C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C

InChI

InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(46)37(3,4)55-41)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(49)29(48)23(17-42)53-35)54-34-31(50)28(47)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3

InChIKey

WCBZNUPCGKYBTN-UHFFFAOYSA-N

Compound name

2-[2-[[3,12-dihydroxy-17-(5-hydroxy-2,6,6-trimethyloxan-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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]+	787.48384	269.7
[M+Na]+	809.46578	265.3
[M+NH4]+	804.51038	267.0
[M+K]+	825.43972	273.5
[M-H]-	785.46928	260.7
[M+Na-2H]-	807.45123	281.6
[M]+	786.47601	265.5
[M]-	786.47711	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.48384

269.7

[M+Na]+

809.46578

265.3

[M+NH4]+

804.51038

267.0

[M+K]+

825.43972

273.5

[M-H]-

785.46928

260.7

[M+Na-2H]-

807.45123

281.6

[M]+

786.47601

265.5

[M]-

786.47711

265.5

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

Vinaginsenoside r11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe