CID 9810140

Ym 471

Structural Information

Molecular Formula
C39H38F2N4O3
SMILES
CN(C)C1CCN(CC1)C(=O)/C=C\2/C3=CC=CC=C3N(CCC2(F)F)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C39H38F2N4O3/c1-43(2)30-20-23-44(24-21-30)36(46)26-34-33-14-8-9-15-35(33)45(25-22-39(34,40)41)38(48)28-16-18-29(19-17-28)42-37(47)32-13-7-6-12-31(32)27-10-4-3-5-11-27/h3-19,26,30H,20-25H2,1-2H3,(H,42,47)/b34-26-
InChIKey
ICRPTZMWRJGNQI-CLIDGEQKSA-N
Compound name
N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

648.2912 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.29848 259.2
[M+Na]+ 671.28042 259.3
[M-H]- 647.28392 269.5
[M+NH4]+ 666.32502 257.9
[M+K]+ 687.25436 257.7
[M+H-H2O]+ 631.28846 242.8
[M+HCOO]- 693.28940 266.7
[M+CH3COO]- 707.30505 260.4
[M+Na-2H]- 669.26587 252.9
[M]+ 648.29065 248.7
[M]- 648.29175 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.