Acon1_000898 (C47H76O18)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

InChI

InChI=1S/C47H76O18/c1-42(2)14-16-47(41(59)65-40-36(57)33(54)31(52)24(63-40)20-61-38-35(56)32(53)30(51)23(18-48)62-38)17-15-45(6)21(28(47)37(42)58)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)64-39-34(55)29(50)22(49)19-60-39/h8,22-40,48-58H,9-20H2,1-7H3

InChIKey

YLGANLNQTUGMCH-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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]+	929.510476	304.2
[M+Na]+	951.492418	305.9
[M-H]-	927.495924	298.9
[M+NH4]+	946.537023	303.8
[M+K]+	967.466358	296.8
[M+H-H2O]+	911.500460	297.9
[M+HCOO]-	973.501401	304.5
[M+CH3COO]-	987.517051	306.9
[M+Na-2H]-	949.477866	328.5
[M]+	928.50265142	306.5
[M]-	928.50374858	306.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.510476

304.2

[M+Na]+

951.492418

305.9

[M-H]-

927.495924

298.9

[M+NH4]+

946.537023

303.8

[M+K]+

967.466358

296.8

[M+H-H2O]+

911.500460

297.9

[M+HCOO]-

973.501401

304.5

[M+CH3COO]-

987.517051

306.9

[M+Na-2H]-

949.477866

328.5

[M]+

928.50265142

306.5

[M]-

928.50374858

306.5

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

Acon1_000898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe