CID 146684924

Microginin 741c

Structural Information

Molecular Formula
C39H59N5O9
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)N
InChI
InChI=1S/C39H59N5O9/c1-7-8-9-10-11-12-30(40)34(47)36(49)41-25(4)37(50)44(6)33(21-24(2)3)38(51)43(5)32(23-27-15-19-29(46)20-16-27)35(48)42-31(39(52)53)22-26-13-17-28(45)18-14-26/h13-20,24-25,30-34,45-47H,7-12,21-23,40H2,1-6H3,(H,41,49)(H,42,48)(H,52,53)
InChIKey
CFPZJODEBABGTA-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[(3-amino-2-hydroxydecanoyl)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

741.4313 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.43858 270.9
[M+Na]+ 764.42052 272.3
[M-H]- 740.42402 277.0
[M+NH4]+ 759.46512 274.8
[M+K]+ 780.39446 263.9
[M+H-H2O]+ 724.42856 249.3
[M+HCOO]- 786.42950 275.4
[M+CH3COO]- 800.44515 302.1
[M+Na-2H]- 762.40597 307.7
[M]+ 741.43075 314.3
[M]- 741.43185 314.3
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.