CID 500832

(2r)-1-({1-[(2s)-3,3-dimethyl-2-(thiolan-3-yloxycarbonylamino)butanoyl](2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H44N4O8S
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=CC=CC=C5)NC(=O)OC6CCSC6
InChI
InChI=1S/C38H44N4O8S/c1-6-23-19-38(23,35(45)46)41-33(43)30-17-26(20-42(30)34(44)32(37(2,3)4)40-36(47)50-25-14-15-51-21-25)49-31-18-28(22-10-8-7-9-11-22)39-29-16-24(48-5)12-13-27(29)31/h6-13,16,18,23,25-26,30,32H,1,14-15,17,19-21H2,2-5H3,(H,40,47)(H,41,43)(H,45,46)/t23-,25?,26+,30-,32+,38?/m0/s1
InChIKey
OKIURCLZUANQOH-CSFJIAHTSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiolan-3-yloxycarbonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-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

716.28796 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.29524 247.2
[M+Na]+ 739.27718 245.3
[M-H]- 715.28068 257.4
[M+NH4]+ 734.32178 242.5
[M+K]+ 755.25112 243.6
[M+H-H2O]+ 699.28522 242.9
[M+HCOO]- 761.28616 251.2
[M+CH3COO]- 775.30181 278.6
[M+Na-2H]- 737.26263 242.3
[M]+ 716.28741 253.1
[M]- 716.28851 253.1
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.