CID 171990486

Microginin 712

Structural Information

Molecular Formula
C37H53N5O9
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CC(C[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)C)O)N
InChI
InChI=1S/C37H53N5O9/c1-4-5-6-7-8-9-28(38)32(45)35(48)39-23(3)36(49)42-21-22(2)18-31(42)34(47)40-29(19-24-10-14-26(43)15-11-24)33(46)41-30(37(50)51)20-25-12-16-27(44)17-13-25/h10-17,22-23,28-32,43-45H,4-9,18-21,38H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)/t22?,23-,28+,29-,30-,31-,32-/m0/s1
InChIKey
ZRHNZOBQJCHLJV-WDODZIOVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]propanoyl]-4-methylpyrrolidine-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

711.38434 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39162 259.9
[M+Na]+ 734.37356 262.2
[M-H]- 710.37706 262.4
[M+NH4]+ 729.41816 262.8
[M+K]+ 750.34750 257.9
[M+H-H2O]+ 694.38160 238.1
[M+HCOO]- 756.38254 263.7
[M+CH3COO]- 770.39819 288.4
[M+Na-2H]- 732.35901 287.2
[M]+ 711.38379 293.2
[M]- 711.38489 293.2
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.