Majoroside f1 (C48H82O19)

Structural Information

Molecular Formula

SMILES

CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)O

InChI

InChI=1S/C48H82O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22-43,49-61H,1,9-20H2,2-8H3

InChIKey

FAJNTKKJVSRNEJ-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	963.552316	300.2
[M+Na]+	985.534258	301.7
[M-H]-	961.537764	297.2
[M+NH4]+	980.578863	300.5
[M+K]+	1001.508198	298.3
[M+H-H2O]+	945.542300	293.5
[M+HCOO]-	1007.543241	301.1
[M+CH3COO]-	1021.558891	303.6
[M+Na-2H]-	983.519706	324.7
[M]+	962.54449142	301.6
[M]-	962.54558858	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.552316

300.2

[M+Na]+

985.534258

301.7

[M-H]-

961.537764

297.2

[M+NH4]+

980.578863

300.5

[M+K]+

1001.508198

298.3

[M+H-H2O]+

945.542300

293.5

[M+HCOO]-

1007.543241

301.1

[M+CH3COO]-

1021.558891

303.6

[M+Na-2H]-

983.519706

324.7

[M]+

962.54449142

301.6

[M]-

962.54558858

301.6

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

Majoroside f1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe