PubChemLite - Loquatifolin a (C39H66O18)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-32(49)28(45)34(22(54-38)16-50-35-29(46)25(42)23(40)19(5)51-35)56-37-31(48)27(44)33(21(7)53-37)55-36-30(47)26(43)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+

InChIKey

OJGRBKZBRBHZGE-NBVRZTHBSA-N

Compound name

2-[[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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]+	823.43218	272.9
[M+Na]+	845.41412	272.3
[M-H]-	821.41762	268.6
[M+NH4]+	840.45872	272.7
[M+K]+	861.38806	268.9
[M+H-H2O]+	805.42216	268.0
[M+HCOO]-	867.42310	273.9
[M+CH3COO]-	881.43875	277.1
[M+Na-2H]-	843.39957	301.9
[M]+	822.42435	275.1
[M]-	822.42545	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.43218

272.9

[M+Na]+

845.41412

272.3

[M-H]-

821.41762

268.6

[M+NH4]+

840.45872

272.7

[M+K]+

861.38806

268.9

[M+H-H2O]+

805.42216

268.0

[M+HCOO]-

867.42310

273.9

[M+CH3COO]-

881.43875

277.1

[M+Na-2H]-

843.39957

301.9

[M]+

822.42435

275.1

[M]-

822.42545

275.1

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

Loquatifolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe