PubChemLite - Pitheduloside b (C46H74O16)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)

InChIKey

WBBKABSSSHJZGN-UHFFFAOYSA-N

Compound name

10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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]+	883.50498	299.7
[M+Na]+	905.48692	301.1
[M-H]-	881.49042	294.1
[M+NH4]+	900.53152	299.2
[M+K]+	921.46086	292.0
[M+H-H2O]+	865.49496	292.3
[M+HCOO]-	927.49590	300.0
[M+CH3COO]-	941.51155	302.5
[M+Na-2H]-	903.47237	323.2
[M]+	882.49715	302.8
[M]-	882.49825	302.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.50498

299.7

[M+Na]+

905.48692

301.1

[M-H]-

881.49042

294.1

[M+NH4]+

900.53152

299.2

[M+K]+

921.46086

292.0

[M+H-H2O]+

865.49496

292.3

[M+HCOO]-

927.49590

300.0

[M+CH3COO]-

941.51155

302.5

[M+Na-2H]-

903.47237

323.2

[M]+

882.49715

302.8

[M]-

882.49825

302.8

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

Pitheduloside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe