CID 3065542

108376-04-1

Structural Information

Molecular Formula
C26H21N7O8S4
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC(=N3)N)NC(=O)C4=CC(=O)C(=CN4O)O)C(=O)O)CSC5=NC6=CC=CC=C6S5
InChI
InChI=1S/C26H21N7O8S4/c27-25-28-12(9-43-25)17(30-20(36)13-5-14(34)15(35)6-32(13)41)21(37)31-18-22(38)33-19(24(39)40)10(7-42-23(18)33)8-44-26-29-11-3-1-2-4-16(11)45-26/h1-6,9,17-18,23,35,41H,7-8H2,(H2,27,28)(H,30,36)(H,31,37)(H,39,40)/t17?,18-,23-/m1/s1
InChIKey
GEGLADNHJIOIKI-ZAZMHIJSSA-N
Compound name
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

687.03345 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.04073 253.0
[M+Na]+ 710.02267 261.1
[M+NH4]+ 705.06727 257.2
[M+K]+ 725.99661 256.9
[M-H]- 686.02617 251.5
[M+Na-2H]- 708.00812 269.3
[M]+ 687.03290 255.6
[M]- 687.03400 255.6
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