CID 146683791

Microginin fr3

Structural Information

Molecular Formula
C37H53N5O10
SMILES
CCCCCCC[C@@H]([C@H](C(=O)N[C@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C37H53N5O10/c1-3-4-5-6-7-9-27(38)32(46)35(49)41-31(22(2)43)36(50)42-19-8-10-30(42)34(48)39-28(20-23-11-15-25(44)16-12-23)33(47)40-29(37(51)52)21-24-13-17-26(45)18-14-24/h11-18,22,27-32,43-46H,3-10,19-21,38H2,1-2H3,(H,39,48)(H,40,47)(H,41,49)(H,51,52)/t22-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKey
MQLHZIBESRENLM-WPTGQUBASA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-1-[(2R,3R)-2-[[(2R,3S)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.3793 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.38658 260.0
[M+Na]+ 750.36852 261.2
[M-H]- 726.37202 262.8
[M+NH4]+ 745.41312 262.6
[M+K]+ 766.34246 257.8
[M+H-H2O]+ 710.37656 237.4
[M+HCOO]- 772.37750 263.5
[M+CH3COO]- 786.39315 288.4
[M+Na-2H]- 748.35397 287.4
[M]+ 727.37875 293.1
[M]- 727.37985 293.1
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.