CID 504419

Chembl134297

Structural Information

Molecular Formula
C29H29F2N5O7
SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C5=C(C=C(C=C5)N6C[C@@H](OC6=O)CNC(=O)C)F)F)C(=O)O
InChI
InChI=1S/C29H29F2N5O7/c1-15-14-42-27-24-19(26(38)20(28(39)40)13-35(15)24)10-22(31)25(27)34-7-5-33(6-8-34)23-4-3-17(9-21(23)30)36-12-18(43-29(36)41)11-32-16(2)37/h3-4,9-10,13,15,18H,5-8,11-12,14H2,1-2H3,(H,32,37)(H,39,40)/t15?,18-/m0/s1
InChIKey
SKQNBBKLALGGCZ-PKHIMPSTSA-N
Compound name
6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

597.2035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.21078 246.3
[M+Na]+ 620.19272 251.1
[M-H]- 596.19622 252.0
[M+NH4]+ 615.23732 242.8
[M+K]+ 636.16666 247.4
[M+H-H2O]+ 580.20076 231.9
[M+HCOO]- 642.20170 247.2
[M+CH3COO]- 656.21735 248.8
[M+Na-2H]- 618.17817 237.7
[M]+ 597.20295 244.4
[M]- 597.20405 244.4
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