PubChemLite - 25-acetyl-6,7-didehydrofevicordin f 3-glucoside (C37H52O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H52O13/c1-17-19-9-10-24-34(5)14-22(41)31(37(8,47)25(42)11-12-33(3,4)50-18(2)39)35(34,6)15-26(43)36(24,7)20(19)13-21(40)30(17)49-32-29(46)28(45)27(44)23(16-38)48-32/h9-13,22-25,27-29,31-32,38,40-42,44-47H,14-16H2,1-8H3/b12-11+

InChIKey

VQSXXDZNKZUVNA-VAWYXSNFSA-N

Compound name

[(E)-6-[2,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)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]+	705.34808	246.5
[M+Na]+	727.33002	252.4
[M-H]-	703.33352	246.0
[M+NH4]+	722.37462	248.7
[M+K]+	743.30396	243.8
[M+H-H2O]+	687.33806	234.3
[M+HCOO]-	749.33900	250.5
[M+CH3COO]-	763.35465	254.3
[M+Na-2H]-	725.31547	266.4
[M]+	704.34025	255.4
[M]-	704.34135	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.34808

246.5

[M+Na]+

727.33002

252.4

[M-H]-

703.33352

246.0

[M+NH4]+

722.37462

248.7

[M+K]+

743.30396

243.8

[M+H-H2O]+

687.33806

234.3

[M+HCOO]-

749.33900

250.5

[M+CH3COO]-

763.35465

254.3

[M+Na-2H]-

725.31547

266.4

[M]+

704.34025

255.4

[M]-

704.34135

255.4

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-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe