CID 5487715

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-formyl-1-piperazinyl)-5,8-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2s-(2-alpha,5-alpha,6-beta(s*))), hydrate (1:3)

Structural Information

Molecular Formula
C29H30N8O8S
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=O)C(=O)O)C
InChI
InChI=1S/C29H30N8O8S/c1-29(2)21(27(44)45)37-25(43)19(26(37)46-29)33-24(42)18(14-3-5-15(39)6-4-14)32-23(41)17-12-30-22-16(20(17)40)11-31-28(34-22)36-9-7-35(13-38)8-10-36/h3-6,11-13,18-19,21,26,39H,7-10H2,1-2H3,(H,32,41)(H,33,42)(H,44,45)(H,30,31,34,40)/t18?,19-,21+,26-/m1/s1
InChIKey
YTJRZMJLBUOVBK-JHGBVSNDSA-N
Compound name
(2S,5R,6R)-6-[[2-[[2-(4-formylpiperazin-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

1
References

6
Patents

650.19073 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.19801 232.6
[M+Na]+ 673.17995 237.6
[M-H]- 649.18345 224.3
[M+NH4]+ 668.22455 232.6
[M+K]+ 689.15389 225.4
[M+H-H2O]+ 633.18799 213.2
[M+HCOO]- 695.18893 234.3
[M+CH3COO]- 709.20458 270.1
[M+Na-2H]- 671.16540 237.7
[M]+ 650.19018 252.9
[M]- 650.19128 252.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe