CID 171990442

Microginin 565a

Structural Information

Molecular Formula
C29H48N4O7
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)O)N
InChI
InChI=1S/C29H48N4O7/c1-6-7-8-9-10-11-22(30)25(35)27(37)31-19(4)28(38)33(5)24(16-18(2)3)26(36)32-23(29(39)40)17-20-12-14-21(34)15-13-20/h12-15,18-19,22-25,34-35H,6-11,16-17,30H2,1-5H3,(H,31,37)(H,32,36)(H,39,40)/t19-,22+,23-,24-,25-/m0/s1
InChIKey
URWAHZXVURKCOJ-OQYVTVKQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.3523 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.35958 223.5
[M+Na]+ 587.34152 237.9
[M-H]- 563.34502 234.9
[M+NH4]+ 582.38612 233.2
[M+K]+ 603.31546 232.7
[M+H-H2O]+ 547.34956 225.1
[M+HCOO]- 609.35050 206.5
[M+CH3COO]- 623.36615 266.9
[M+Na-2H]- 585.32697 215.9
[M]+ 564.35175 213.0
[M]- 564.35285 213.0
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.