PubChemLite - 25-acetyl-6,7-didehydrofevicordin f 3-[glucosyl-(1->6)-glucoside] (C43H62O18)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC3C4(CC(C(C4(CC(=O)C3(C2=CC(=C1OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)C)C)C(C)(C(/C=C/C(C)(C)OC(=O)C)O)O)O)C

InChI

InChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+

InChIKey

SQETUVZNOCBWJQ-VAWYXSNFSA-N

Compound name

[(E)-6-[2,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-2-methylhept-3-en-2-yl] 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]+	867.40088	275.8
[M+Na]+	889.38282	280.0
[M-H]-	865.38632	275.3
[M+NH4]+	884.42742	277.5
[M+K]+	905.35676	273.3
[M+H-H2O]+	849.39086	266.6
[M+HCOO]-	911.39180	278.6
[M+CH3COO]-	925.40745	281.7
[M+Na-2H]-	887.36827	298.0
[M]+	866.39305	282.3
[M]-	866.39415	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.40088

275.8

[M+Na]+

889.38282

280.0

[M-H]-

865.38632

275.3

[M+NH4]+

884.42742

277.5

[M+K]+

905.35676

273.3

[M+H-H2O]+

849.39086

266.6

[M+HCOO]-

911.39180

278.6

[M+CH3COO]-

925.40745

281.7

[M+Na-2H]-

887.36827

298.0

[M]+

866.39305

282.3

[M]-

866.39415

282.3

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

25-acetyl-6,7-didehydrofevicordin f 3-[glucosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe