CID 121427236

Yimitasvir

Structural Information

Molecular Formula
C49H58N8O6
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=C5[C@H]6CC[C@H](C6)C5=C(C=C4)C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
InChI
InChI=1S/C49H58N8O6/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t31-,32+,38+,39+,42+,43+/m1/s1
InChIKey
CMLNPOWEANUBIB-XIGHHNHFSA-N
Compound name
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1
Patents

854.44794 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.45522 255.9
[M+Na]+ 877.43716 264.6
[M-H]- 853.44066 257.5
[M+NH4]+ 872.48176 260.4
[M+K]+ 893.41110 268.2
[M+H-H2O]+ 837.44520 235.4
[M+HCOO]- 899.44614 261.1
[M+CH3COO]- 913.46179 263.8
[M+Na-2H]- 875.42261 252.7
[M]+ 854.44739 288.7
[M]- 854.44849 288.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe