CID 16075989

D-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-3-butenyl]-4-(4-quinolinyloxy)-, (4r)-

Structural Information

Molecular Formula
C33H45N5O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)NC(CC=C)C(=O)NS(=O)(=O)C2CC2)OC3=CC=NC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H45N5O8S/c1-8-11-24(28(39)37-47(43,44)21-14-15-21)35-29(40)25-18-20(45-26-16-17-34-23-13-10-9-12-22(23)26)19-38(25)30(41)27(32(2,3)4)36-31(42)46-33(5,6)7/h8-10,12-13,16-17,20-21,24-25,27H,1,11,14-15,18-19H2,2-7H3,(H,35,40)(H,36,42)(H,37,39)/t20-,24?,25-,27-/m1/s1
InChIKey
GRUBTEYIAPXBQG-QRAQZIROSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-4-quinolin-4-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

671.2989 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.30618 242.8
[M+Na]+ 694.28812 240.2
[M-H]- 670.29162 248.2
[M+NH4]+ 689.33272 237.1
[M+K]+ 710.26206 238.1
[M+H-H2O]+ 654.29616 237.6
[M+HCOO]- 716.29710 247.0
[M+CH3COO]- 730.31275 274.7
[M+Na-2H]- 692.27357 243.1
[M]+ 671.29835 249.7
[M]- 671.29945 249.7
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.