CID 169488820

1-[(5m,8as,13r)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2s,4r)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8h)-yl]prop-2-en-1-one

Structural Information

Molecular Formula
C29H30ClF4N7O3
SMILES
CC1=CC(=NC(=C1C(F)(F)F)C2=CC3=C4C(=C2Cl)OC[C@@H]5CN(CCN5C4=NC(=N3)OC[C@@H]6C[C@H](CN6C)F)C(=O)C=C)N
InChI
InChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1
InChIKey
PZUIHLNTKXTHSI-IKGGRYGDSA-N
Compound name
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.2035 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.21078 235.7
[M+Na]+ 658.19272 241.6
[M+NH4]+ 653.23732 235.8
[M+K]+ 674.16666 239.7
[M-H]- 634.19622 233.3
[M+Na-2H]- 656.17817 232.4
[M]+ 635.20295 235.5
[M]- 635.20405 235.5
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.