CID 155313430

Suricapavir

Structural Information

Molecular Formula
C41H29ClF9N9O4S
SMILES
CN1C2=C(C=CC(=C2C(=N1)NS(=O)(=O)C)Cl)N3C(=O)C4=C(C=C(C=C4)C5=NC(=CC=C5)C(F)(F)F)N=C3[C@H](CC6=CC(=CC(=C6)F)F)NC(=O)CN7C8=C([C@H]9C[C@H]9C8(F)F)C(=N7)C(F)F
InChI
InChI=1S/C41H29ClF9N9O4S/c1-58-34-28(9-8-24(42)32(34)37(56-58)57-65(2,63)64)60-38(54-26-13-18(6-7-21(26)39(60)62)25-4-3-5-29(52-25)41(49,50)51)27(12-17-10-19(43)14-20(44)11-17)53-30(61)16-59-35-31(33(55-59)36(45)46)22-15-23(22)40(35,47)48/h3-11,13-14,22-23,27,36H,12,15-16H2,1-2H3,(H,53,61)(H,56,57)/t22-,23+,27-/m0/s1
InChIKey
CHCWDBMFOLTXQX-OBTVHEKISA-N
Compound name
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-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
2
Annotation Hits

0
References

7
Patents

949.1608 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.16808 249.5
[M+Na]+ 972.15002 267.0
[M-H]- 948.15352 249.5
[M+NH4]+ 967.19462 255.6
[M+K]+ 988.12396 250.2
[M+H-H2O]+ 932.15806 231.6
[M+HCOO]- 994.15900 256.8
[M+CH3COO]- 1008.1747 259.7
[M+Na-2H]- 970.13547 252.7
[M]+ 949.16025 285.9
[M]- 949.16135 285.9
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

No patent data available for this compound.