CID 146684921

Microginin 755b

Structural Information

Molecular Formula
C40H61N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI
InChI=1S/C40H61N5O9/c1-8-9-10-11-12-13-31(41-5)35(48)37(50)42-26(4)38(51)45(7)34(22-25(2)3)39(52)44(6)33(24-28-16-20-30(47)21-17-28)36(49)43-32(40(53)54)23-27-14-18-29(46)19-15-27/h14-21,25-26,31-35,41,46-48H,8-13,22-24H2,1-7H3,(H,42,50)(H,43,49)(H,53,54)
InChIKey
RNKRRAYDCMRPRF-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.4469 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.45418 273.8
[M+Na]+ 778.43612 275.3
[M-H]- 754.43962 280.0
[M+NH4]+ 773.48072 277.7
[M+K]+ 794.41006 266.3
[M+H-H2O]+ 738.44416 252.2
[M+HCOO]- 800.44510 278.3
[M+CH3COO]- 814.46075 304.8
[M+Na-2H]- 776.42157 310.7
[M]+ 755.44635 317.3
[M]- 755.44745 317.3
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.