CID 5748891

114082-57-4

Structural Information

Molecular Formula
C29H32N8O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C4=CNC5=NC(=NC=C5C4=O)N6CCN(CC6)C)C(=O)O)C
InChI
InChI=1S/C29H32N8O7S/c1-29(2)21(27(43)44)37-25(42)19(26(37)45-29)33-24(41)18(14-4-6-15(38)7-5-14)32-23(40)17-13-30-22-16(20(17)39)12-31-28(34-22)36-10-8-35(3)9-11-36/h4-7,12-13,18-19,21,26,38H,8-11H2,1-3H3,(H,32,40)(H,33,41)(H,43,44)(H,30,31,34,39)/t18?,19-,21+,26-/m1/s1
InChIKey
NKCANKJXLFZTGM-JHGBVSNDSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-oxo-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

636.2115 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.21878 247.5
[M+Na]+ 659.20072 246.0
[M-H]- 635.20422 248.6
[M+NH4]+ 654.24532 236.6
[M+K]+ 675.17466 246.0
[M+H-H2O]+ 619.20876 231.4
[M+HCOO]- 681.20970 243.0
[M+CH3COO]- 695.22535 268.1
[M+Na-2H]- 657.18617 237.9
[M]+ 636.21095 253.6
[M]- 636.21205 253.6
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.