Majoroside f6 (C48H82O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(C/C=C/C(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O

InChI

InChI=1S/C48H82O19/c1-21-30(53)33(56)36(59)40(62-21)66-38-35(58)32(55)26(20-50)65-42(38)63-24-18-47(8)27(45(6)15-12-28(52)44(4,5)39(24)45)17-23(51)29-22(11-16-46(29,47)7)48(9,14-10-13-43(2,3)61)67-41-37(60)34(57)31(54)25(19-49)64-41/h10,13,21-42,49-61H,11-12,14-20H2,1-9H3/b13-10+

InChIKey

RSOHUXCZIQMEMQ-JLHYYAGUSA-N

Compound name

2-[2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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	298.0
[M+Na]+	985.534258	300.9
[M-H]-	961.537764	294.5
[M+NH4]+	980.578863	298.5
[M+K]+	1001.508198	296.3
[M+H-H2O]+	945.542300	292.3
[M+HCOO]-	1007.543241	299.2
[M+CH3COO]-	1021.558891	301.7
[M+Na-2H]-	983.519706	321.7
[M]+	962.54449142	296.9
[M]-	962.54558858	296.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.552316

298.0

[M+Na]+

985.534258

300.9

[M-H]-

961.537764

294.5

[M+NH4]+

980.578863

298.5

[M+K]+

1001.508198

296.3

[M+H-H2O]+

945.542300

292.3

[M+HCOO]-

1007.543241

299.2

[M+CH3COO]-

1021.558891

301.7

[M+Na-2H]-

983.519706

321.7

[M]+

962.54449142

296.9

[M]-

962.54558858

296.9

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

Majoroside f6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe