PubChemLite - Chebi:185265 (C48H78O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)O)CO)O)O)O

InChI

InChI=1S/C48H78O17/c1-22-30(50)32(52)35(55)40(61-22)65-38-25(20-49)62-39(37(57)34(38)54)60-21-26-31(51)33(53)36(56)41(63-26)64-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)

InChIKey

NOVVFAYZUXDXOX-UHFFFAOYSA-N

Compound name

10-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-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]+	927.53118	305.2
[M+Na]+	949.51312	307.1
[M-H]-	925.51662	300.1
[M+NH4]+	944.55772	305.0
[M+K]+	965.48706	297.4
[M+H-H2O]+	909.52116	298.8
[M+HCOO]-	971.52210	305.6
[M+CH3COO]-	985.53775	308.0
[M+Na-2H]-	947.49857	329.8
[M]+	926.52335	308.5
[M]-	926.52445	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.53118

305.2

[M+Na]+

949.51312

307.1

[M-H]-

925.51662

300.1

[M+NH4]+

944.55772

305.0

[M+K]+

965.48706

297.4

[M+H-H2O]+

909.52116

298.8

[M+HCOO]-

971.52210

305.6

[M+CH3COO]-

985.53775

308.0

[M+Na-2H]-

947.49857

329.8

[M]+

926.52335

308.5

[M]-

926.52445

308.5

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

Chebi:185265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe