CID 155802352

Methyl (2s)-3-[[(2r)-3-(3-chloro-4-methoxyphenyl)-2-[[(e)-4-[(3r,4r)-4-hydroxy-3-methyl-5-phenyloxolan-2-yl]but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate

Structural Information

Molecular Formula
C30H37ClN2O7
SMILES
C[C@@H]1[C@H](C(OC1C/C=C/C(=O)N[C@H](CC2=CC(=C(C=C2)OC)Cl)C(=O)NC[C@H](C)C(=O)OC)C3=CC=CC=C3)O
InChI
InChI=1S/C30H37ClN2O7/c1-18(30(37)39-4)17-32-29(36)23(16-20-13-14-25(38-3)22(31)15-20)33-26(34)12-8-11-24-19(2)27(35)28(40-24)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,35H,11,16-17H2,1-4H3,(H,32,36)(H,33,34)/b12-8+/t18-,19-,23+,24?,27+,28?/m0/s1
InChIKey
UDONTJXRCICYGH-QERZVVJYSA-N
Compound name
methyl (2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E)-4-[(3R,4R)-4-hydroxy-3-methyl-5-phenyloxolan-2-yl]but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.22894 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.23622 241.3
[M+Na]+ 595.21816 241.6
[M-H]- 571.22166 249.2
[M+NH4]+ 590.26276 244.5
[M+K]+ 611.19210 239.1
[M+H-H2O]+ 555.22620 232.8
[M+HCOO]- 617.22714 251.7
[M+CH3COO]- 631.24279 257.6
[M+Na-2H]- 593.20361 231.9
[M]+ 572.22839 247.1
[M]- 572.22949 247.1
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.