CID 24762196

(4r,5s)-3-(6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1s,2r)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C15H21N4O5S
SMILES
C[C@@H]1[C@@H](NC(=C1S[C@@H]2CN3C=NC=[N+]3C2)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
InChI
InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1
InChIKey
NNMZLHRXLIBHJJ-YJFSRANCSA-O
Compound name
(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[[(6R)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.12326 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13054 183.9
[M+Na]+ 392.11248 188.8
[M-H]- 368.11598 183.3
[M+NH4]+ 387.15708 194.7
[M+K]+ 408.08642 181.2
[M+H-H2O]+ 352.12052 181.5
[M+HCOO]- 414.12146 188.6
[M+CH3COO]- 428.13711 199.0
[M+Na-2H]- 390.09793 178.0
[M]+ 369.12271 182.8
[M]- 369.12381 182.8
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.