CID 129264140

Brigimadlin

Structural Information

Molecular Formula
C31H25Cl2FN4O3
SMILES
CC1=C(C=CC2=C3C[C@H]4[C@@H](N3N=C12)[C@@H]([C@]5(N4CC6CC6)C7=C(C=C(C=C7)Cl)NC5=O)C8=C(C(=CC=C8)Cl)F)C(=O)O
InChI
InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-9-18-23-12-24-28(38(23)36-27(14)18)25(19-3-2-4-21(33)26(19)34)31(37(24)13-15-5-6-15)20-10-7-16(32)11-22(20)35-30(31)41/h2-4,7-11,15,24-25,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,25-,28+,31+/m0/s1
InChIKey
AMTXDBGKYPDTTA-SJVQGLCSSA-N
Compound name
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

7
Patents

590.1288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.13608 231.6
[M+Na]+ 613.11802 247.2
[M+NH4]+ 608.16262 240.2
[M+K]+ 629.09196 244.8
[M-H]- 589.12152 241.7
[M+Na-2H]- 611.10347 235.6
[M]+ 590.12825 238.4
[M]- 590.12935 238.4
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