32448-19-4 (C36H56O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)

InChIKey

CJJIRCAOHRWQEM-UHFFFAOYSA-N

Compound name

9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	633.39974	247.4
[M+Na]+	655.38168	249.5
[M-H]-	631.38518	246.5
[M+NH4]+	650.42628	258.9
[M+K]+	671.35562	248.4
[M+H-H2O]+	615.38972	238.5
[M+HCOO]-	677.39066	235.0
[M+CH3COO]-	691.40631	263.5
[M+Na-2H]-	653.36713	245.6
[M]+	632.39191	241.8
[M]-	632.39301	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.39974

247.4

[M+Na]+

655.38168

249.5

[M-H]-

631.38518

246.5

[M+NH4]+

650.42628

258.9

[M+K]+

671.35562

248.4

[M+H-H2O]+

615.38972

238.5

[M+HCOO]-

677.39066

235.0

[M+CH3COO]-

691.40631

263.5

[M+Na-2H]-

653.36713

245.6

[M]+

632.39191

241.8

[M]-

632.39301

241.8

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

32448-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe