CID 5745976

65897-55-4

Structural Information

Molecular Formula
C28H29N7O7S
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)N6CCCC6)C(=O)O)C
InChI
InChI=1S/C28H29N7O7S/c1-28(2)20(26(41)42)35-24(40)18(25(35)43-28)32-23(39)17(13-5-7-14(36)8-6-13)31-22(38)16-12-29-21-15(19(16)37)11-30-27(33-21)34-9-3-4-10-34/h5-8,11-12,17-18,20,25,36H,3-4,9-10H2,1-2H3,(H,31,38)(H,32,39)(H,41,42)(H,29,30,33,37)/t17?,18-,20+,25-/m1/s1
InChIKey
KUWBAYRFQZZJCN-AIXNMGRTSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-pyrrolidin-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

607.18494 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.19222 238.1
[M+Na]+ 630.17416 236.9
[M-H]- 606.17766 241.7
[M+NH4]+ 625.21876 231.5
[M+K]+ 646.14810 237.5
[M+H-H2O]+ 590.18220 224.1
[M+HCOO]- 652.18314 237.7
[M+CH3COO]- 666.19879 260.6
[M+Na-2H]- 628.15961 231.6
[M]+ 607.18439 245.6
[M]- 607.18549 245.6
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.