CID 73729035

(3-deoxy-3-(3-methoxy-benzamido)-b-d-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-o-sulfo-b-d-galactopyranosyl)-sulfide

Structural Information

Molecular Formula
C28H36N2O15S2
SMILES
COC1=CC=CC(=C1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)C4=CC(=CC=C4)OC)OS(=O)(=O)O)CO)O
InChI
InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
InChIKey
CNUFQRWWCPUUQG-CWKIZLMASA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[(3-methoxybenzoyl)amino]oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.1557 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.16298 255.7
[M+Na]+ 727.14492 261.2
[M-H]- 703.14842 254.4
[M+NH4]+ 722.18952 258.5
[M+K]+ 743.11886 254.6
[M+H-H2O]+ 687.15296 244.8
[M+HCOO]- 749.15390 259.8
[M+CH3COO]- 763.16955 263.2
[M+Na-2H]- 725.13037 281.0
[M]+ 704.15515 276.2
[M]- 704.15625 276.2
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.