PubChemLite - 6,7-didehydrofevicordin f 3-[glucosyl-(1->6)-glucoside] (C41H60O17)

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)O)O)O)O)C

InChI

InChI=1S/C41H60O17/c1-17-18-8-9-24-38(4)13-21(44)34(41(7,54)25(45)10-11-37(2,3)53)39(38,5)14-26(46)40(24,6)19(18)12-20(43)33(17)58-36-32(52)30(50)28(48)23(57-36)16-55-35-31(51)29(49)27(47)22(15-42)56-35/h8-12,21-25,27-32,34-36,42-45,47-54H,13-16H2,1-7H3/b11-10+

InChIKey

ASSSZPRIMUKILU-ZHACJKMWSA-N

Compound name

2,16-dihydroxy-4,9,13,14-tetramethyl-17-[(E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-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-11-one

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]+	825.39034	269.0
[M+Na]+	847.37228	273.8
[M-H]-	823.37578	267.4
[M+NH4]+	842.41688	270.7
[M+K]+	863.34622	268.2
[M+H-H2O]+	807.38032	260.2
[M+HCOO]-	869.38126	272.0
[M+CH3COO]-	883.39691	275.2
[M+Na-2H]-	845.35773	290.6
[M]+	824.38251	274.4
[M]-	824.38361	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.39034

269.0

[M+Na]+

847.37228

273.8

[M-H]-

823.37578

267.4

[M+NH4]+

842.41688

270.7

[M+K]+

863.34622

268.2

[M+H-H2O]+

807.38032

260.2

[M+HCOO]-

869.38126

272.0

[M+CH3COO]-

883.39691

275.2

[M+Na-2H]-

845.35773

290.6

[M]+

824.38251

274.4

[M]-

824.38361

274.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe