PubChemLite - 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]+	781.47328	272.8
[M+Na]+	803.45522	268.8
[M+NH4]+	798.49982	270.5
[M+K]+	819.42916	276.2
[M-H]-	779.45872	264.5
[M+Na-2H]-	801.44067	287.1
[M]+	780.46545	269.1
[M]-	780.46655	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.47328

272.8

[M+Na]+

803.45522

268.8

[M+NH4]+

798.49982

270.5

[M+K]+

819.42916

276.2

[M-H]-

779.45872

264.5

[M+Na-2H]-

801.44067

287.1

[M]+

780.46545

269.1

[M]-

780.46655

269.1

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