CID 3042452

Brn 0604864

Structural Information

Molecular Formula
C26H27N7O7S3
SMILES
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=C(S5)C)C(=O)O
InChI
InChI=1S/C26H27N7O7S3/c1-3-31-9-10-32(22(37)21(31)36)25(40)28-16(14-7-5-4-6-8-14)19(34)27-17-20(35)33-18(24(38)39)15(11-41-23(17)33)12-42-26-30-29-13(2)43-26/h4-8,16-17,23H,3,9-12H2,1-2H3,(H,27,34)(H,28,40)(H,38,39)/t16?,17-,23-/m1/s1
InChIKey
RZVGWFLKVAQWIJ-YHBGDUFWSA-N
Compound name
(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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

645.1134 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.12068 232.7
[M+Na]+ 668.10262 228.8
[M-H]- 644.10612 233.2
[M+NH4]+ 663.14722 221.4
[M+K]+ 684.07656 226.7
[M+H-H2O]+ 628.11066 217.7
[M+HCOO]- 690.11160 224.2
[M+CH3COO]- 704.12725 265.5
[M+Na-2H]- 666.08807 227.7
[M]+ 645.11285 240.0
[M]- 645.11395 240.0
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.