CID 81689783

Top-1288

Structural Information

Molecular Formula
C43H49N7O9S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)NC2=CC=C(C3=CC=CC=C32)OC4=NC(=NC=C4)NC5=CC(=CC(=C5)C(=O)NCCOCCOCCOC)C#C
InChI
InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)
InChIKey
FWXVGKSWZJEPQI-UHFFFAOYSA-N
Compound name
3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

336
Patents

839.33124 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.33852 293.5
[M+Na]+ 862.32046 301.4
[M-H]- 838.32396 287.4
[M+NH4]+ 857.36506 295.2
[M+K]+ 878.29440 287.2
[M+H-H2O]+ 822.32850 274.0
[M+HCOO]- 884.32944 295.7
[M+CH3COO]- 898.34509 307.4
[M+Na-2H]- 860.30591 311.7
[M]+ 839.33069 322.9
[M]- 839.33179 322.9
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

patents stripe