CID 11027736

116450-06-7

Structural Information

Molecular Formula
C21H31NO12S
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)SC)OC(=O)C
InChI
InChI=1S/C21H31NO12S/c1-10(23)22-17-15(31-12(3)25)8-21(35-7,20(28)29-6)34-19(17)18(33-14(5)27)16(32-13(4)26)9-30-11(2)24/h15-19H,8-9H2,1-7H3,(H,22,23)/t15-,16+,17+,18+,19+,21-/m0/s1
InChIKey
VUDPJAWMOISBAC-JSNLTNBWSA-N
Compound name
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1567 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16398 232.5
[M+Na]+ 544.14592 243.3
[M-H]- 520.14942 242.0
[M+NH4]+ 539.19052 251.2
[M+K]+ 560.11986 238.0
[M+H-H2O]+ 504.15396 203.6
[M+HCOO]- 566.15490 239.2
[M+CH3COO]- 580.17055 244.7
[M+Na-2H]- 542.13137 224.5
[M]+ 521.15615 235.0
[M]- 521.15725 235.0
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.