PubChemLite - Echujin (C42H66O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O

InChI

InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1-4H3

InChIKey

ITKDSJDYFJAVTJ-UHFFFAOYSA-N

Compound name

3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	843.43728	284.9
[M+Na]+	865.41922	285.3
[M-H]-	841.42272	280.3
[M+NH4]+	860.46382	285.0
[M+K]+	881.39316	289.4
[M+H-H2O]+	825.42726	279.3
[M+HCOO]-	887.42820	285.8
[M+CH3COO]-	901.44385	288.7
[M+Na-2H]-	863.40467	303.3
[M]+	842.42945	284.8
[M]-	842.43055	284.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.43728

284.9

[M+Na]+

865.41922

285.3

[M-H]-

841.42272

280.3

[M+NH4]+

860.46382

285.0

[M+K]+

881.39316

289.4

[M+H-H2O]+

825.42726

279.3

[M+HCOO]-

887.42820

285.8

[M+CH3COO]-

901.44385

288.7

[M+Na-2H]-

863.40467

303.3

[M]+

842.42945

284.8

[M]-

842.43055

284.8

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

Echujin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe