CID 49867365

Ns00072837

Structural Information

Molecular Formula
C24H23N5O11S2
SMILES
C1C(=C(N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)CC2=CC=CS2)C(=O)O)/C=C/C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/b4-3+/t16-,20-,21+/m0/s1
InChIKey
GPHOELDACAWWAE-DEKCOHRESA-N
Compound name
(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.08356 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.09084 219.4
[M+Na]+ 644.07278 225.9
[M-H]- 620.07628 225.2
[M+NH4]+ 639.11738 226.6
[M+K]+ 660.04672 222.5
[M+H-H2O]+ 604.08082 206.3
[M+HCOO]- 666.08176 228.3
[M+CH3COO]- 680.09741 239.5
[M+Na-2H]- 642.05823 258.0
[M]+ 621.08301 277.1
[M]- 621.08411 277.1
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.