PubChemLite - Sulfamic acid 2,3-o-(1-methylethylidene)-4,5-o-sulfonyl-beta-fructopyranose ester (C9H15NO10S2)

Structural Information

Molecular Formula

SMILES

CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C

InChI

InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1

InChIKey

GGOAQSGCBDRTHT-JAKMQLQISA-N

Compound name

[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

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]+	362.02101	159.7
[M+Na]+	384.00295	168.5
[M-H]-	360.00645	166.3
[M+NH4]+	379.04755	176.6
[M+K]+	399.97689	173.7
[M+H-H2O]+	344.01099	162.7
[M+HCOO]-	406.01193	165.8
[M+CH3COO]-	420.02758	206.6
[M+Na-2H]-	381.98840	173.2
[M]+	361.01318	170.6
[M]-	361.01428	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.02101

159.7

[M+Na]+

384.00295

168.5

[M-H]-

360.00645

166.3

[M+NH4]+

379.04755

176.6

[M+K]+

399.97689

173.7

[M+H-H2O]+

344.01099

162.7

[M+HCOO]-

406.01193

165.8

[M+CH3COO]-

420.02758

206.6

[M+Na-2H]-

381.98840

173.2

[M]+

361.01318

170.6

[M]-

361.01428

170.6

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

Sulfamic acid 2,3-o-(1-methylethylidene)-4,5-o-sulfonyl-beta-fructopyranose ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe