Elatoside j (C48H78O19)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C48H78O19/c1-43(2)13-15-48(42(60)61)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(67-40-36(59)34(57)31(54)25(19-50)63-40)37(32(55)26(20-51)64-41)66-39-35(58)33(56)30(53)24(18-49)62-39/h7,23-41,49-59H,8-21H2,1-6H3,(H,60,61)

InChIKey

IIJRVKCBZJDXQK-UHFFFAOYSA-N

Compound name

10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-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]+	959.521006	307.7
[M+Na]+	981.502948	309.1
[M-H]-	957.506454	302.3
[M+NH4]+	976.547553	307.2
[M+K]+	997.476888	300.5
[M+H-H2O]+	941.510990	301.5
[M+HCOO]-	1003.511931	307.8
[M+CH3COO]-	1017.527581	310.1
[M+Na-2H]-	979.488396	332.0
[M]+	958.51318142	309.0
[M]-	958.51427858	309.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.521006

307.7

[M+Na]+

981.502948

309.1

[M-H]-

957.506454

302.3

[M+NH4]+

976.547553

307.2

[M+K]+

997.476888

300.5

[M+H-H2O]+

941.510990

301.5

[M+HCOO]-

1003.511931

307.8

[M+CH3COO]-

1017.527581

310.1

[M+Na-2H]-

979.488396

332.0

[M]+

958.51318142

309.0

[M]-

958.51427858

309.0

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

Elatoside j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe