CID 5748890

114082-56-3

Structural Information

Molecular Formula
C28H30N8O7S
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)N6CCNCC6)C(=O)O)C
InChI
InChI=1S/C28H30N8O7S/c1-28(2)20(26(42)43)36-24(41)18(25(36)44-28)33-23(40)17(13-3-5-14(37)6-4-13)32-22(39)16-12-30-21-15(19(16)38)11-31-27(34-21)35-9-7-29-8-10-35/h3-6,11-12,17-18,20,25,29,37H,7-10H2,1-2H3,(H,32,39)(H,33,40)(H,42,43)(H,30,31,34,38)/t17?,18-,20+,25-/m1/s1
InChIKey
RGEQDJPBCCKBNX-AIXNMGRTSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-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

622.1958 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.20308 241.6
[M+Na]+ 645.18502 239.5
[M-H]- 621.18852 241.4
[M+NH4]+ 640.22962 230.5
[M+K]+ 661.15896 239.1
[M+H-H2O]+ 605.19306 225.7
[M+HCOO]- 667.19400 236.2
[M+CH3COO]- 681.20965 240.2
[M+Na-2H]- 643.17047 233.1
[M]+ 622.19525 248.7
[M]- 622.19635 248.7
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.