CID 155427795

Dezecapavir

Structural Information

Molecular Formula
C37H29ClF9N9O5S
SMILES
CN1C2=C(C=CC(=C2C(=N1)NS(=O)(=O)C)Cl)N3C(=O)C4=C(N=C(C=C4)OCCC(F)(F)F)N=C3[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C([C@H]8C[C@H]8C7(F)F)C(=N6)C(F)F
InChI
InChI=1S/C37H29ClF9N9O5S/c1-54-29-23(5-4-21(38)27(29)33(52-54)53-62(2,59)60)56-34(50-32-18(35(56)58)3-6-25(49-32)61-8-7-36(43,44)45)22(11-15-9-16(39)12-17(40)10-15)48-24(57)14-55-30-26(28(51-55)31(41)42)19-13-20(19)37(30,46)47/h3-6,9-10,12,19-20,22,31H,7-8,11,13-14H2,1-2H3,(H,48,57)(H,52,53)/t19-,20+,22-/m0/s1
InChIKey
JBJQTRRKPQLQQB-VWPQPMDRSA-N
Compound name
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-(3,3,3-trifluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

917.1557 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.16298 250.3
[M+Na]+ 940.14492 266.2
[M-H]- 916.14842 248.8
[M+NH4]+ 935.18952 255.3
[M+K]+ 956.11886 250.1
[M+H-H2O]+ 900.15296 232.6
[M+HCOO]- 962.15390 256.5
[M+CH3COO]- 976.16955 259.6
[M+Na-2H]- 938.13037 251.6
[M]+ 917.15515 281.8
[M]- 917.15625 281.8
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