CID 170455712

6-[(2r,3r,4r,5r,6r)-2-[(1s,2s)-2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-6-methylsulfanyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C24H41ClN2O11S
SMILES
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)[C@H](C)Cl
InChI
InChI=1S/C24H41ClN2O11S/c1-5-6-10-7-11(27(3)8-10)21(33)26-12(9(2)25)18-19(15(30)17(32)24(38-18)39-4)36-23-16(31)13(28)14(29)20(37-23)22(34)35/h9-20,23-24,28-32H,5-8H2,1-4H3,(H,26,33)(H,34,35)/t9-,10+,11-,12+,13?,14?,15+,16?,17+,18+,19+,20?,23?,24+/m0/s1
InChIKey
RZAYJIUTFCIRCR-XZSDULKVSA-N
Compound name
6-[(2R,3R,4R,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-6-methylsulfanyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.212 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.219276 221.9
[M+Na]+ 623.201218 224.4
[M-H]- 599.204724 218.4
[M+NH4]+ 618.245823 223.2
[M+K]+ 639.175158 222.6
[M+H-H2O]+ 583.209260 228.0
[M+HCOO]- 645.210201 225.2
[M+CH3COO]- 659.225851 255.1
[M+Na-2H]- 621.186666 244.7
[M]+ 600.21145142 233.7
[M]- 600.21254858 233.7
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.