CID 3051580

Brn 0603066

Structural Information

Molecular Formula
C25H25N7O8S3
SMILES
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=CS5)C(=O)O
InChI
InChI=1S/C25H25N7O8S3/c1-2-30-7-8-31(21(37)20(30)36)24(40)28-15(12-3-5-14(33)6-4-12)18(34)27-16-19(35)32-17(23(38)39)13(9-41-22(16)32)10-42-25-29-26-11-43-25/h3-6,11,15-16,22,33H,2,7-10H2,1H3,(H,27,34)(H,28,40)(H,38,39)/t15?,16-,22-/m1/s1
InChIKey
ZNBKYKROANOUDK-WTKTZPJXSA-N
Compound name
(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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

647.09265 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.09993 229.5
[M+Na]+ 670.08187 224.8
[M-H]- 646.08537 228.8
[M+NH4]+ 665.12647 217.3
[M+K]+ 686.05581 223.2
[M+H-H2O]+ 630.08991 214.9
[M+HCOO]- 692.09085 220.1
[M+CH3COO]- 706.10650 263.7
[M+Na-2H]- 668.06732 225.5
[M]+ 647.09210 236.2
[M]- 647.09320 236.2
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.