CID 508171

4-[2-[[(1s,2r)-1-[[(4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-(4-quinolyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarbonyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C40H49N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@]2(C[C@@H]2C=C)C(=O)NCCC3=CC=C(C=C3)C(=O)O)OC4=CC=NC5=CC=CC=C54)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H49N5O8/c1-8-26-22-40(26,36(50)42-19-17-24-13-15-25(16-14-24)35(48)49)44-33(46)30-21-27(52-31-18-20-41-29-12-10-9-11-28(29)31)23-45(30)34(47)32(38(2,3)4)43-37(51)53-39(5,6)7/h8-16,18,20,26-27,30,32H,1,17,19,21-23H2,2-7H3,(H,42,50)(H,43,51)(H,44,46)(H,48,49)/t26-,27+,30?,32+,40-/m0/s1
InChIKey
PMIZDVKBNHXUSE-OOPCLDIISA-N
Compound name
4-[2-[[(1S,2R)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.3581 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.36538 256.3
[M+Na]+ 750.34732 253.8
[M-H]- 726.35082 263.9
[M+NH4]+ 745.39192 249.0
[M+K]+ 766.32126 252.6
[M+H-H2O]+ 710.35536 250.4
[M+HCOO]- 772.35630 263.5
[M+CH3COO]- 786.37195 287.5
[M+Na-2H]- 748.33277 257.5
[M]+ 727.35755 261.5
[M]- 727.35865 261.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.