CID 25195354

Pomaglumetad methionil

Structural Information

Molecular Formula
C12H18N2O7S2
SMILES
CSCC[C@@H](C(=O)N[C@]1(CS(=O)(=O)[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)N
InChI
InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1
InChIKey
VOYCNOJFAJAILW-CAMHOICYSA-N
Compound name
(1R,4S,5S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

386
Patents

366.05554 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06282 179.6
[M+Na]+ 389.04476 182.4
[M+NH4]+ 384.08936 185.5
[M+K]+ 405.01870 179.1
[M-H]- 365.04826 182.3
[M+Na-2H]- 387.03021 181.7
[M]+ 366.05499 182.2
[M]- 366.05609 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe