CID 16746541

Microginin 690

Structural Information

Molecular Formula
C34H50N4O9S
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N(C)[C@@H](CCS(=O)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m0/s1
InChIKey
LCOSSHYAIKTVFM-VKRCEVIMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

690.32983 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.337106 255.8
[M+Na]+ 713.319048 259.9
[M-H]- 689.322554 250.5
[M+NH4]+ 708.363653 250.2
[M+K]+ 729.292988 251.1
[M+H-H2O]+ 673.327090 236.2
[M+HCOO]- 735.328031 226.2
[M+CH3COO]- 749.343681 283.4
[M+Na-2H]- 711.304496 288.9
[M]+ 690.32928142 297.3
[M]- 690.33037858 297.3
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.