CID 171990249

Microginin 744

Structural Information

Molecular Formula
C37H53N5O11
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(C(C2=CC=C(C=C2)O)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C37H53N5O11/c1-3-4-5-6-7-9-26(38)32(47)35(50)40-29(21(2)43)36(51)42-19-8-10-28(42)33(48)41-30(31(46)23-13-17-25(45)18-14-23)34(49)39-27(37(52)53)20-22-11-15-24(44)16-12-22/h11-18,21,26-32,43-47H,3-10,19-20,38H2,1-2H3,(H,39,49)(H,40,50)(H,41,48)(H,52,53)
InChIKey
BPACMZPIRWUDJL-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.37415 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.38143 261.2
[M+Na]+ 766.36337 261.6
[M-H]- 742.36687 264.6
[M+NH4]+ 761.40797 263.7
[M+K]+ 782.33731 258.7
[M+H-H2O]+ 726.37141 238.3
[M+HCOO]- 788.37235 264.5
[M+CH3COO]- 802.38800 290.2
[M+Na-2H]- 764.34882 289.3
[M]+ 743.37360 294.4
[M]- 743.37470 294.4
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.