CID 500694

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoyl}(2s,4r)-4-(7-chloro(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C30H37ClN4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H37ClN4O7/c1-7-17-14-30(17,27(38)39)34-25(36)22-13-19(41-23-10-11-32-21-12-18(31)8-9-20(21)23)15-35(22)26(37)24(16(2)3)33-28(40)42-29(4,5)6/h7-12,16-17,19,22,24H,1,13-15H2,2-6H3,(H,33,40)(H,34,36)(H,38,39)/t17-,19+,22-,24-,30?/m0/s1
InChIKey
TWQZDJFIQDLHAH-OADLDYQKSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2351 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24238 230.5
[M+Na]+ 623.22432 233.2
[M-H]- 599.22782 236.6
[M+NH4]+ 618.26892 230.3
[M+K]+ 639.19826 229.5
[M+H-H2O]+ 583.23236 226.0
[M+HCOO]- 645.23330 235.9
[M+CH3COO]- 659.24895 261.8
[M+Na-2H]- 621.20977 225.9
[M]+ 600.23455 238.2
[M]- 600.23565 238.2
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.