Calenduloside a (C42H68O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)

InChIKey

WIGHCPZBXOGLKE-UHFFFAOYSA-N

Compound name

10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	781.473276	279.4
[M+Na]+	803.455218	281.9
[M-H]-	779.458724	274.0
[M+NH4]+	798.499823	279.2
[M+K]+	819.429158	271.3
[M+H-H2O]+	763.463260	269.8
[M+HCOO]-	825.464201	280.4
[M+CH3COO]-	839.479851	283.5
[M+Na-2H]-	801.440666	302.1
[M]+	780.46545142	283.0
[M]-	780.46654858	283.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.473276

279.4

[M+Na]+

803.455218

281.9

[M-H]-

779.458724

274.0

[M+NH4]+

798.499823

279.2

[M+K]+

819.429158

271.3

[M+H-H2O]+

763.463260

269.8

[M+HCOO]-

825.464201

280.4

[M+CH3COO]-

839.479851

283.5

[M+Na-2H]-

801.440666

302.1

[M]+

780.46545142

283.0

[M]-

780.46654858

283.0

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

Calenduloside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe