PubChemLite - Calendulaglycoside e (C42H66O14)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)28(46)31(32(56-35)33(49)50)55-34-29(47)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)

InChIKey

OFLDMHFCMNKHGN-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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]+	795.45253	281.4
[M+Na]+	817.43447	283.4
[M-H]-	793.43797	276.9
[M+NH4]+	812.47907	281.2
[M+K]+	833.40841	272.6
[M+H-H2O]+	777.44251	271.6
[M+HCOO]-	839.44345	282.4
[M+CH3COO]-	853.45910	285.4
[M+Na-2H]-	815.41992	304.4
[M]+	794.44470	286.1
[M]-	794.44580	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.45253

281.4

[M+Na]+

817.43447

283.4

[M-H]-

793.43797

276.9

[M+NH4]+

812.47907

281.2

[M+K]+

833.40841

272.6

[M+H-H2O]+

777.44251

271.6

[M+HCOO]-

839.44345

282.4

[M+CH3COO]-

853.45910

285.4

[M+Na-2H]-

815.41992

304.4

[M]+

794.44470

286.1

[M]-

794.44580

286.1

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

Calendulaglycoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe