CID 637849

Spiroidesin

Structural Information

Molecular Formula
C35H43N3O7
SMILES
CCCCCC(=O)N[C@H](CCC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC2=CC=C(C=C2)O)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t29-,30+,31-/m1/s1
InChIKey
XFLVJFHNXBWJDL-MJSOWUPRSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

617.3101 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.31738 249.3
[M+Na]+ 640.29932 243.0
[M-H]- 616.30282 251.8
[M+NH4]+ 635.34392 245.9
[M+K]+ 656.27326 241.0
[M+H-H2O]+ 600.30736 237.4
[M+HCOO]- 662.30830 261.1
[M+CH3COO]- 676.32395 267.3
[M+Na-2H]- 638.28477 241.3
[M]+ 617.30955 248.4
[M]- 617.31065 248.4
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

patents stripe