CID 171990385

Spumigin 456

Structural Information

Molecular Formula
C24H28N2O7
SMILES
C1CC(N(C1)C(=O)C(CCC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C(=O)O
InChI
InChI=1S/C24H28N2O7/c27-17-8-3-15(4-9-17)7-12-19(23(31)26-13-1-2-20(26)24(32)33)25-22(30)21(29)14-16-5-10-18(28)11-6-16/h3-6,8-11,19-21,27-29H,1-2,7,12-14H2,(H,25,30)(H,32,33)
InChIKey
OLXSWEPFYDTCOB-UHFFFAOYSA-N
Compound name
1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.18964 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19692 205.4
[M+Na]+ 479.17886 204.6
[M-H]- 455.18236 207.6
[M+NH4]+ 474.22346 209.8
[M+K]+ 495.15280 202.0
[M+H-H2O]+ 439.18690 196.5
[M+HCOO]- 501.18784 216.1
[M+CH3COO]- 515.20349 227.1
[M+Na-2H]- 477.16431 198.5
[M]+ 456.18909 201.7
[M]- 456.19019 201.7
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.