CID 3065543

108376-15-4

Structural Information

Molecular Formula
C27H25N7O8S3
SMILES
C1CNC2=C1C=C(C=C2)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)C(C5=CSC(=N5)N)NC(=O)C6=CC(=O)C(=CN6O)O)SC3)C(=O)O
InChI
InChI=1S/C27H25N7O8S3/c28-27-30-15(10-45-27)19(31-22(37)16-6-17(35)18(36)7-33(16)42)23(38)32-20-24(39)34-21(26(40)41)12(9-44-25(20)34)8-43-13-1-2-14-11(5-13)3-4-29-14/h1-2,5-7,10,19-20,25,29,36,42H,3-4,8-9H2,(H2,28,30)(H,31,37)(H,32,38)(H,40,41)/t19?,20-,25-/m1/s1
InChIKey
USIHERORABLSHM-PIATZHDUSA-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-(2,3-dihydro-1H-indol-5-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

0
Patents

671.09265 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.09993 244.8
[M+Na]+ 694.08187 254.3
[M-H]- 670.08537 242.3
[M+NH4]+ 689.12647 248.7
[M+K]+ 710.05581 249.0
[M+H-H2O]+ 654.08991 229.0
[M+HCOO]- 716.09085 249.8
[M+CH3COO]- 730.10650 253.0
[M+Na-2H]- 692.06732 253.2
[M]+ 671.09210 277.5
[M]- 671.09320 277.5
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.