CID 5748895

114094-27-8

Structural Information

Molecular Formula
C31H34N8O8S
SMILES
CCC(=O)N1CCN(CC1)C2=NC=C3C(=O)C(=CNC3=N2)C(=O)NC(C4=CC=C(C=C4)O)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O
InChI
InChI=1S/C31H34N8O8S/c1-4-19(41)37-9-11-38(12-10-37)30-33-13-17-22(42)18(14-32-24(17)36-30)25(43)34-20(15-5-7-16(40)8-6-15)26(44)35-21-27(45)39-23(29(46)47)31(2,3)48-28(21)39/h5-8,13-14,20-21,23,28,40H,4,9-12H2,1-3H3,(H,34,43)(H,35,44)(H,46,47)(H,32,33,36,42)/t20?,21-,23+,28-/m1/s1
InChIKey
HBBJDTYURDETBU-RIXUWUERSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[5-oxo-2-(4-propanoylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.22205 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.22933 237.8
[M+Na]+ 701.21127 242.8
[M-H]- 677.21477 230.3
[M+NH4]+ 696.25587 238.0
[M+K]+ 717.18521 230.0
[M+H-H2O]+ 661.21931 218.1
[M+HCOO]- 723.22025 239.6
[M+CH3COO]- 737.23590 243.3
[M+Na-2H]- 699.19672 244.0
[M]+ 678.22150 260.4
[M]- 678.22260 260.4
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.