PubChemLite - Demissine (C50H83NO20)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C

InChI

InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3

InChIKey

KWRYHKRVKRBBBU-UHFFFAOYSA-N

Compound name

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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]+	1018.5581	314.0
[M+Na]+	1040.5401	314.3
[M-H]-	1016.5436	307.1
[M+NH4]+	1035.5847	313.6
[M+K]+	1056.5140	319.8
[M+H-H2O]+	1000.5481	311.4
[M+HCOO]-	1062.5490	313.8
[M+CH3COO]-	1076.5647	315.8
[M+Na-2H]-	1038.5255	331.5
[M]+	1017.5503	313.6
[M]-	1017.5514	313.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1018.5581

314.0

[M+Na]+

1040.5401

314.3

[M-H]-

1016.5436

307.1

[M+NH4]+

1035.5847

313.6

[M+K]+

1056.5140

319.8

[M+H-H2O]+

1000.5481

311.4

[M+HCOO]-

1062.5490

313.8

[M+CH3COO]-

1076.5647

315.8

[M+Na-2H]-

1038.5255

331.5

[M]+

1017.5503

313.6

[M]-

1017.5514

313.6

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

Demissine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe