CID 162624820

Schembl27163585

Structural Information

Molecular Formula
C48H50F2N6O9
SMILES
CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)N6CCC(CC6)COC7CCN(C7)C(=O)CCC8=CC=C(O8)N9CCN(CC9=O)C(=O)C=C
InChI
InChI=1S/C48H50F2N6O9/c1-3-40(57)55-23-24-56(42(59)28-55)43-14-10-35(63-43)9-13-41(58)54-22-17-36(27-54)62-29-31-15-20-53(21-16-31)45(60)33-6-4-5-32(25-33)44-30(2)7-12-39(51-44)52-46(61)47(18-19-47)34-8-11-37-38(26-34)65-48(49,50)64-37/h3-8,10-12,14,25-26,31,36H,1,9,13,15-24,27-29H2,2H3,(H,51,52,61)
InChIKey
JZARUCJTVHXJHQ-UHFFFAOYSA-N
Compound name
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]pyridin-2-yl]cyclopropane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.3607 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.36798 246.6
[M+Na]+ 915.34992 254.4
[M-H]- 891.35342 245.8
[M+NH4]+ 910.39452 249.5
[M+K]+ 931.32386 247.5
[M+H-H2O]+ 875.35796 228.3
[M+HCOO]- 937.35890 250.9
[M+CH3COO]- 951.37455 254.1
[M+Na-2H]- 913.33537 256.2
[M]+ 892.36015 268.6
[M]- 892.36125 268.6
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.