CID 5745985

65912-84-7

Structural Information

Molecular Formula
C30H32N8O8S
SMILES
CC(=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/C30H32N8O8S/c1-14(39)36-8-10-37(11-9-36)29-32-12-17-21(41)18(13-31-23(17)35-29)24(42)33-19(15-4-6-16(40)7-5-15)25(43)34-20-26(44)38-22(28(45)46)30(2,3)47-27(20)38/h4-7,12-13,19-20,22,27,40H,8-11H2,1-3H3,(H,33,42)(H,34,43)(H,45,46)(H,31,32,35,41)/t19?,20-,22+,27-/m1/s1
InChIKey
UHXXLNUDBAZNQX-KTPFJDCYSA-N
Compound name
(2S,5R,6R)-6-[[2-[[2-(4-acetylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)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

664.20636 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.21364 235.0
[M+Na]+ 687.19558 240.0
[M-H]- 663.19908 227.5
[M+NH4]+ 682.24018 235.3
[M+K]+ 703.16952 227.4
[M+H-H2O]+ 647.20362 215.4
[M+HCOO]- 709.20456 236.9
[M+CH3COO]- 723.22021 240.7
[M+Na-2H]- 685.18103 241.2
[M]+ 664.20581 257.6
[M]- 664.20691 257.6
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.