PubChemLite - 6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (C41H64O14)

Structural Information

Molecular Formula

SMILES

CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C

InChI

InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51)

InChIKey

VCNMKNJFULJAPB-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-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]+	781.43688	270.5
[M+Na]+	803.41882	267.2
[M+NH4]+	798.46342	268.8
[M+K]+	819.39276	274.8
[M-H]-	779.42232	262.7
[M+Na-2H]-	801.40427	286.9
[M]+	780.42905	267.3
[M]-	780.43015	267.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.43688

270.5

[M+Na]+

803.41882

267.2

[M+NH4]+

798.46342

268.8

[M+K]+

819.39276

274.8

[M-H]-

779.42232

262.7

[M+Na-2H]-

801.40427

286.9

[M]+

780.42905

267.3

[M]-

780.43015

267.3

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

6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe