CID 500724

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

Structural Information

Molecular Formula
C35H43N5O8S
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=CC(=NC4=C3C=CC(=C4)OC)C5=NC=CS5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H43N5O8S/c1-9-19-17-35(19,31(43)44)39-28(41)25-15-21(18-40(25)30(42)27(33(2,3)4)38-32(45)48-34(5,6)7)47-26-16-24(29-36-12-13-49-29)37-23-14-20(46-8)10-11-22(23)26/h9-14,16,19,21,25,27H,1,15,17-18H2,2-8H3,(H,38,45)(H,39,41)(H,43,44)/t19-,21+,25-,27+,35?/m0/s1
InChIKey
JOLXNTHNCBOOKI-HBQYSDJRSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.28326 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.29054 250.0
[M+Na]+ 716.27248 251.0
[M-H]- 692.27598 258.1
[M+NH4]+ 711.31708 246.0
[M+K]+ 732.24642 248.9
[M+H-H2O]+ 676.28052 246.6
[M+HCOO]- 738.28146 254.9
[M+CH3COO]- 752.29711 275.0
[M+Na-2H]- 714.25793 247.9
[M]+ 693.28271 260.9
[M]- 693.28381 260.9
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.