CID 16075858

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-(2-quinolinyloxy)-, (4r)-

Structural Information

Molecular Formula
C34H45N5O8S
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)NS(=O)(=O)C3CC3)OC4=NC5=CC=CC=C5C=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H45N5O8S/c1-8-21-18-34(21,30(42)38-48(44,45)23-14-15-23)37-28(40)25-17-22(46-26-16-13-20-11-9-10-12-24(20)35-26)19-39(25)29(41)27(32(2,3)4)36-31(43)47-33(5,6)7/h8-13,16,21-23,25,27H,1,14-15,17-19H2,2-7H3,(H,36,43)(H,37,40)(H,38,42)/t21-,22+,25-,27+,34-/m0/s1
InChIKey
VWFOSHXIBPMLPT-IANQUCGJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.2989 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.30618 236.5
[M+Na]+ 706.28812 234.3
[M-H]- 682.29162 243.0
[M+NH4]+ 701.33272 228.1
[M+K]+ 722.26206 232.5
[M+H-H2O]+ 666.29616 235.2
[M+HCOO]- 728.29710 239.6
[M+CH3COO]- 742.31275 273.1
[M+Na-2H]- 704.27357 237.0
[M]+ 683.29835 244.9
[M]- 683.29945 244.9
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.