Ns00117481 (C18H24N2O10)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)NC(=O)N(C1=O)C)C2=CC(CCC2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C18H24N2O10/c1-18(15(26)19-17(28)20(2)16(18)27)7-4-3-5-8(6-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h6,8-12,14,21-23H,3-5H2,1-2H3,(H,24,25)(H,19,26,28)/t8?,9-,10-,11+,12-,14?,18?/m0/s1

InChIKey

KJVMQZNJQDWAMS-RXEJOWTBSA-N

Compound name

(2S,3S,4S,5R)-6-[3-(1,5-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)cyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-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]+	429.150376	195.9
[M+Na]+	451.132318	199.9
[M-H]-	427.135824	196.7
[M+NH4]+	446.176923	199.8
[M+K]+	467.106258	199.1
[M+H-H2O]+	411.140360	188.3
[M+HCOO]-	473.141301	198.7
[M+CH3COO]-	487.156951	221.6
[M+Na-2H]-	449.117766	191.1
[M]+	428.14255142	190.9
[M]-	428.14364858	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.150376

195.9

[M+Na]+

451.132318

199.9

[M-H]-

427.135824

196.7

[M+NH4]+

446.176923

199.8

[M+K]+

467.106258

199.1

[M+H-H2O]+

411.140360

188.3

[M+HCOO]-

473.141301

198.7

[M+CH3COO]-

487.156951

221.6

[M+Na-2H]-

449.117766

191.1

[M]+

428.14255142

190.9

[M]-

428.14364858

190.9

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

Ns00117481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe