CID 3060071

77656-86-1

Structural Information

Molecular Formula
C26H28N8O8S2
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=CN=NN5C)C(=O)O
InChI
InChI=1S/C26H28N8O8S2/c1-3-32-8-9-33(23(39)22(32)38)26(42)29-17(13-4-6-15(35)7-5-13)20(36)28-18-21(37)34-19(25(40)41)14(12-44-24(18)34)11-43-16-10-27-30-31(16)2/h4-7,10,17-18,24,35H,3,8-9,11-12H2,1-2H3,(H,28,36)(H,29,42)(H,40,41)/t17?,18-,24-/m1/s1
InChIKey
JKUSSWTWMMJQEP-QPVHSEHFSA-N
Compound name
(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(3-methyltriazol-4-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

644.14716 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.15444 240.1
[M+Na]+ 667.13638 236.8
[M-H]- 643.13988 240.4
[M+NH4]+ 662.18098 226.9
[M+K]+ 683.11032 236.3
[M+H-H2O]+ 627.14442 224.3
[M+HCOO]- 689.14536 234.0
[M+CH3COO]- 703.16101 267.6
[M+Na-2H]- 665.12183 232.8
[M]+ 644.14661 248.3
[M]- 644.14771 248.3
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.