CID 171990283

Microginin 565

Structural Information

Molecular Formula
C28H44N4O8
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C28H44N4O8/c1-3-4-5-6-7-9-20(29)24(35)26(37)31-23(17(2)33)27(38)32-15-8-10-22(32)25(36)30-21(28(39)40)16-18-11-13-19(34)14-12-18/h11-14,17,20-24,33-35H,3-10,15-16,29H2,1-2H3,(H,30,36)(H,31,37)(H,39,40)/t17?,20?,21-,22-,23?,24?/m0/s1
InChIKey
FTTWZVRRDPVICU-RPQSSTMMSA-N
Compound name
(2S)-2-[[(2S)-1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.3159 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.32318 233.9
[M+Na]+ 587.30512 226.8
[M-H]- 563.30862 231.1
[M+NH4]+ 582.34972 224.3
[M+K]+ 603.27906 227.8
[M+H-H2O]+ 547.31316 225.1
[M+HCOO]- 609.31410 240.2
[M+CH3COO]- 623.32975 256.5
[M+Na-2H]- 585.29057 220.3
[M]+ 564.31535 229.5
[M]- 564.31645 229.5
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.