PubChemLite - Betavulgaroside x (C46H70O18)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C

InChI

InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19H2,2-6H3,(H,56,57)

InChIKey

BOUDARFVWGDGSN-UHFFFAOYSA-N

Compound name

6-[[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

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]+	911.46352	300.6
[M+Na]+	933.44546	301.1
[M-H]-	909.44896	295.6
[M+NH4]+	928.49006	300.1
[M+K]+	949.41940	293.5
[M+H-H2O]+	893.45350	293.4
[M+HCOO]-	955.45444	300.8
[M+CH3COO]-	969.47009	303.3
[M+Na-2H]-	931.43091	324.9
[M]+	910.45569	304.2
[M]-	910.45679	304.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.46352

300.6

[M+Na]+

933.44546

301.1

[M-H]-

909.44896

295.6

[M+NH4]+

928.49006

300.1

[M+K]+

949.41940

293.5

[M+H-H2O]+

893.45350

293.4

[M+HCOO]-

955.45444

300.8

[M+CH3COO]-

969.47009

303.3

[M+Na-2H]-

931.43091

324.9

[M]+

910.45569

304.2

[M]-

910.45679

304.2

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

Betavulgaroside x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe