CID 16076037

D-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[(4-chloro-8-quinolinyl)oxy]-n-[(1s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-1-methyl-3-butenyl]-, (4r)-

Structural Information

Molecular Formula
C34H46ClN5O8S
SMILES
C[C@](CC=C)(C(=O)NS(=O)(=O)C1CC1)NC(=O)[C@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC=CC4=C(C=CN=C43)Cl
InChI
InChI=1S/C34H46ClN5O8S/c1-9-16-34(8,30(43)39-49(45,46)21-13-14-21)38-28(41)24-18-20(47-25-12-10-11-22-23(35)15-17-36-26(22)25)19-40(24)29(42)27(32(2,3)4)37-31(44)48-33(5,6)7/h9-12,15,17,20-21,24,27H,1,13-14,16,18-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t20-,24-,27-,34+/m1/s1
InChIKey
RUXKBALXBIHLLT-FDQYUTDCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-4-(4-chloroquinolin-8-yl)oxy-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2756 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.28288 249.1
[M+Na]+ 742.26482 247.4
[M-H]- 718.26832 254.9
[M+NH4]+ 737.30942 242.9
[M+K]+ 758.23876 244.7
[M+H-H2O]+ 702.27286 245.1
[M+HCOO]- 764.27380 248.3
[M+CH3COO]- 778.28945 280.6
[M+Na-2H]- 740.25027 251.3
[M]+ 719.27505 258.9
[M]- 719.27615 258.9
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.