CID 500693

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

Structural Information

Molecular Formula
C31H39ClN4O7
SMILES
CC(C)(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/C31H39ClN4O7/c1-8-17-15-31(17,27(39)40)35-25(37)22-14-19(42-23-11-12-33-21-13-18(32)9-10-20(21)23)16-36(22)26(38)24(29(2,3)4)34-28(41)43-30(5,6)7/h8-13,17,19,22,24H,1,14-16H2,2-7H3,(H,34,41)(H,35,37)(H,39,40)/t17-,19+,22-,24+,31?/m0/s1
InChIKey
KEMSLSUNABCOAL-CHTLOVQFSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-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

614.25073 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.25801 234.8
[M+Na]+ 637.23995 237.5
[M-H]- 613.24345 240.8
[M+NH4]+ 632.28455 234.2
[M+K]+ 653.21389 233.9
[M+H-H2O]+ 597.24799 230.7
[M+HCOO]- 659.24893 239.1
[M+CH3COO]- 673.26458 263.3
[M+Na-2H]- 635.22540 232.4
[M]+ 614.25018 242.7
[M]- 614.25128 242.7
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.