CID 16729692

Chembl390164

Structural Information

Molecular Formula
C38H47N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NO)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H47N5O8/c1-9-23-20-38(23,34(46)42-48)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(47)51-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31,48H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,44)(H,42,46)/t23-,25-,29+,31-,38-/m1/s1
InChIKey
QEJRWUIGHSURQO-LSSONSMQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(hydroxycarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.34247 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.34975 252.9
[M+Na]+ 724.33169 252.1
[M-H]- 700.33519 261.1
[M+NH4]+ 719.37629 247.0
[M+K]+ 740.30563 250.9
[M+H-H2O]+ 684.33973 246.9
[M+HCOO]- 746.34067 261.3
[M+CH3COO]- 760.35632 283.6
[M+Na-2H]- 722.31714 253.9
[M]+ 701.34192 259.1
[M]- 701.34302 259.1
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.