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 246.7
[M+Na]+ 687.19558 252.2
[M+NH4]+ 682.24018 250.0
[M+K]+ 703.16952 250.8
[M-H]- 663.19908 244.3
[M+Na-2H]- 685.18103 260.6
[M]+ 664.20581 248.3
[M]- 664.20691 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.