CID 500727

4-(5-[n-((2r)-1-carboxy-2-vinylcyclopropyl)carbamoyl]-1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(5s,3r)pyrrolidin-3-yloxy)-7-methoxyquinoline-2-carboxylic acid

Structural Information

Molecular Formula
C33H42N4O10
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)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H42N4O10/c1-9-17-15-33(17,29(42)43)36-26(38)23-13-19(16-37(23)27(39)25(31(2,3)4)35-30(44)47-32(5,6)7)46-24-14-22(28(40)41)34-21-12-18(45-8)10-11-20(21)24/h9-12,14,17,19,23,25H,1,13,15-16H2,2-8H3,(H,35,44)(H,36,38)(H,40,41)(H,42,43)/t17-,19+,23-,25+,33?/m0/s1
InChIKey
WLKHHVHGPVHDFS-XLVIRSAGSA-N
Compound name
4-[(3R,5S)-5-[[(2R)-1-carboxy-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2901 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.29738 240.2
[M+Na]+ 677.27932 240.6
[M-H]- 653.28282 244.8
[M+NH4]+ 672.32392 236.2
[M+K]+ 693.25326 240.1
[M+H-H2O]+ 637.28736 236.8
[M+HCOO]- 699.28830 246.0
[M+CH3COO]- 713.30395 272.1
[M+Na-2H]- 675.26477 238.2
[M]+ 654.28955 239.0
[M]- 654.29065 239.0
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.