CID 171990257

Microginin 742d

Structural Information

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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.43858 269.9
[M+Na]+ 764.42052 271.1
[M-H]- 740.42402 275.8
[M+NH4]+ 759.46512 273.7
[M+K]+ 780.39446 263.3
[M+H-H2O]+ 724.42856 248.1
[M+HCOO]- 786.42950 274.3
[M+CH3COO]- 800.44515 300.6
[M+Na-2H]- 762.40597 306.8
[M]+ 741.43075 312.8
[M]- 741.43185 312.8
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.