CID 70680273

N'-monoacetylchitobiose-6'-phosphate

Structural Information

Molecular Formula
C14H27N2O13P
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)COP(=O)(O)O)O)O
InChI
InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1
InChIKey
YSOAJKLNVFWXBW-UEVOBBHASA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.12506 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13234 202.5
[M+Na]+ 485.11428 202.5
[M-H]- 461.11778 196.9
[M+NH4]+ 480.15888 202.0
[M+K]+ 501.08822 202.7
[M+H-H2O]+ 445.12232 192.6
[M+HCOO]- 507.12326 204.7
[M+CH3COO]- 521.13891 231.1
[M+Na-2H]- 483.09973 225.7
[M]+ 462.12451 200.5
[M]- 462.12561 200.5
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.