CID 121376116

1942059-43-9

Structural Information

Molecular Formula
C13H16N2O9S
SMILES
C1[C@H](N(C(=O)[C@H]1N2C(=O)C=CC2=O)CC(=O)O)COCCS(=O)(=O)O
InChI
InChI=1S/C13H16N2O9S/c16-10-1-2-11(17)15(10)9-5-8(7-24-3-4-25(21,22)23)14(13(9)20)6-12(18)19/h1-2,8-9H,3-7H2,(H,18,19)(H,21,22,23)/t8-,9-/m0/s1
InChIKey
YHTHBPJQKAVIGL-IUCAKERBSA-N
Compound name
2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

376.05765 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06493 179.3
[M+Na]+ 399.04687 185.9
[M-H]- 375.05037 181.3
[M+NH4]+ 394.09147 190.8
[M+K]+ 415.02081 184.1
[M+H-H2O]+ 359.05491 174.3
[M+HCOO]- 421.05585 190.6
[M+CH3COO]- 435.07150 207.0
[M+Na-2H]- 397.03232 175.7
[M]+ 376.05710 184.6
[M]- 376.05820 184.6
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

patents stripe