CID 11351666

4-deoxy-beta-l-erythro-hex-4-enopyranuronosyl-(1,4)-d-n-sulfoglucosamine

Structural Information

Molecular Formula
C12H19NO13S
SMILES
C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O
InChI
InChI=1S/C12H19NO13S/c14-2-5-9(8(17)6(11(20)24-5)13-27(21,22)23)26-12-7(16)3(15)1-4(25-12)10(18)19/h1,3,5-9,11-17,20H,2H2,(H,18,19)(H,21,22,23)/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1
InChIKey
BWLVBDNSYNAYLV-NODFLXBDSA-N
Compound name
(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

417.0577 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.06498 180.7
[M+Na]+ 440.04692 181.9
[M-H]- 416.05042 178.5
[M+NH4]+ 435.09152 182.6
[M+K]+ 456.02086 183.3
[M+H-H2O]+ 400.05496 173.9
[M+HCOO]- 462.05590 182.1
[M+CH3COO]- 476.07155 214.0
[M+Na-2H]- 438.03237 181.2
[M]+ 417.05715 180.7
[M]- 417.05825 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.