PubChemLite - 1alpha,3beta,22r-trihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->2)-b-d-glucosyl] ester (C46H74O20)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C/C(=C(/C)\C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)/C)O

InChI

InChI=1S/C46H74O20/c1-18(19(2)41(60)66-44-40(37(57)34(54)30(17-49)64-44)65-43-39(59)36(56)33(53)29(16-48)63-43)12-27(50)20(3)24-8-9-25-23-7-6-21-13-22(61-42-38(58)35(55)32(52)28(15-47)62-42)14-31(51)46(21,5)26(23)10-11-45(24,25)4/h6,20,22-40,42-44,47-59H,7-17H2,1-5H3/b19-18-

InChIKey

SLKLMANSFWXKFP-HNENSFHCSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-5-hydroxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

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]+	947.48464	295.7
[M+Na]+	969.46658	295.5
[M+NH4]+	964.51118	296.3
[M+K]+	985.44052	301.3
[M-H]-	945.47008	290.5
[M+Na-2H]-	967.45203	314.9
[M]+	946.47681	295.1
[M]-	946.47791	295.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.48464

295.7

[M+Na]+

969.46658

295.5

[M+NH4]+

964.51118

296.3

[M+K]+

985.44052

301.3

[M-H]-

945.47008

290.5

[M+Na-2H]-

967.45203

314.9

[M]+

946.47681

295.1

[M]-

946.47791

295.1

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

1alpha,3beta,22r-trihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->2)-b-d-glucosyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe