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 255.1
[M+Na]+ 658.19272 264.8
[M-H]- 634.19622 256.1
[M+NH4]+ 653.23732 253.5
[M+K]+ 674.16666 260.3
[M+H-H2O]+ 618.20076 237.4
[M+HCOO]- 680.20170 249.0
[M+CH3COO]- 694.21735 256.7
[M+Na-2H]- 656.17817 247.5
[M]+ 635.20295 251.1
[M]- 635.20405 251.1
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.