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
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 |
Literature stripe
No literature data available for this compound.