CID 3042451

Brn 1208041

Structural Information

Molecular Formula
C25H27N5O9S
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)COC(=O)C)C(=O)O
InChI
InChI=1S/C25H27N5O9S/c1-3-28-9-10-29(22(35)21(28)34)25(38)27-16(14-7-5-4-6-8-14)19(32)26-17-20(33)30-18(24(36)37)15(11-39-13(2)31)12-40-23(17)30/h4-8,16-17,23H,3,9-12H2,1-2H3,(H,26,32)(H,27,38)(H,36,37)/t16?,17-,23-/m1/s1
InChIKey
YSXPGYGZFYJNEK-YHBGDUFWSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-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

573.15295 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.16023 230.6
[M+Na]+ 596.14217 226.5
[M-H]- 572.14567 232.1
[M+NH4]+ 591.18677 221.8
[M+K]+ 612.11611 229.4
[M+H-H2O]+ 556.15021 212.9
[M+HCOO]- 618.15115 231.5
[M+CH3COO]- 632.16680 259.6
[M+Na-2H]- 594.12762 223.4
[M]+ 573.15240 238.9
[M]- 573.15350 238.9
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.