PubChemLite - 2,3,23-triacetylsericic acid (C36H54O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1(C2CCC3(C(C2(CC(C1OC(=O)C)OC(=O)C)C)CC=C4C3(CCC5(C4C(C(CC5)(C)C)O)C(=O)O)C)C)C

InChI

InChI=1S/C36H54O9/c1-20(37)43-19-33(7)25-12-13-35(9)26(32(25,6)18-24(44-21(2)38)29(33)45-22(3)39)11-10-23-27-28(40)31(4,5)14-16-36(27,30(41)42)17-15-34(23,35)8/h10,24-29,40H,11-19H2,1-9H3,(H,41,42)

InChIKey

YZUXOBYCNWIMKP-UHFFFAOYSA-N

Compound name

10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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]+	631.38408	238.8
[M+Na]+	653.36602	241.3
[M-H]-	629.36952	237.9
[M+NH4]+	648.41062	253.6
[M+K]+	669.33996	241.3
[M+H-H2O]+	613.37406	232.9
[M+HCOO]-	675.37500	232.2
[M+CH3COO]-	689.39065	266.5
[M+Na-2H]-	651.35147	237.3
[M]+	630.37625	239.4
[M]-	630.37735	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.38408

238.8

[M+Na]+

653.36602

241.3

[M-H]-

629.36952

237.9

[M+NH4]+

648.41062

253.6

[M+K]+

669.33996

241.3

[M+H-H2O]+

613.37406

232.9

[M+HCOO]-

675.37500

232.2

[M+CH3COO]-

689.39065

266.5

[M+Na-2H]-

651.35147

237.3

[M]+

630.37625

239.4

[M]-

630.37735

239.4

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

2,3,23-triacetylsericic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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