CID 171990424

Microginin 740c

Structural Information

Molecular Formula
C40H61N5O8
SMILES
CCCCCCCC(CC(=O)NC(C(C)C)C(=O)N(C)C(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)N
InChI
InChI=1S/C40H61N5O8/c1-8-9-10-11-12-13-29(41)24-34(48)43-35(25(2)3)38(50)45(7)36(26(4)5)39(51)44(6)33(23-28-16-20-31(47)21-17-28)37(49)42-32(40(52)53)22-27-14-18-30(46)19-15-27/h14-21,25-26,29,32-33,35-36,46-47H,8-13,22-24,41H2,1-7H3,(H,42,49)(H,43,48)(H,52,53)
InChIKey
SEMQAZWTGWWOFS-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-(3-aminodecanoylamino)-3-methylbutanoyl]-methylamino]-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

739.452 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.45928 272.8
[M+Na]+ 762.44122 275.0
[M-H]- 738.44472 260.1
[M+NH4]+ 757.48582 260.3
[M+K]+ 778.41516 265.6
[M+H-H2O]+ 722.44926 251.3
[M+HCOO]- 784.45020 222.2
[M+CH3COO]- 798.46585 304.2
[M+Na-2H]- 760.42667 309.9
[M]+ 739.45145 318.2
[M]- 739.45255 318.2
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.