CID 166157331

Olgotrelvir

Structural Information

Molecular Formula
C22H30N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)C2=CC3=CC=CC=C3N2
InChI
InChI=1S/C22H30N4O7S/c1-12(2)9-16(25-21(29)17-10-13-5-3-4-6-15(13)24-17)20(28)26-18(22(30)34(31,32)33)11-14-7-8-23-19(14)27/h3-6,10,12,14,16,18,22,24,30H,7-9,11H2,1-2H3,(H,23,27)(H,25,29)(H,26,28)(H,31,32,33)/t14-,16-,18-,22?/m0/s1
InChIKey
IICZZAVAIPTWCL-HBIMBUPRSA-N
Compound name
(2S)-1-hydroxy-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

494.18353 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19081 210.6
[M+Na]+ 517.17275 209.6
[M-H]- 493.17625 210.0
[M+NH4]+ 512.21735 215.5
[M+K]+ 533.14669 207.6
[M+H-H2O]+ 477.18079 204.8
[M+HCOO]- 539.18173 215.4
[M+CH3COO]- 553.19738 232.8
[M+Na-2H]- 515.15820 206.2
[M]+ 494.18298 209.6
[M]- 494.18408 209.6
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

No patent data available for this compound.