CID 171990478

Microginin 591

Structural Information

Molecular Formula
C32H54N4O6
SMILES
CCCCCCCC(C(C(=O)NC(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)O)NC
InChI
InChI=1S/C32H54N4O6/c1-8-9-10-11-15-18-24(33-6)28(37)30(39)34-25(19-21(2)3)31(40)36(7)27(22(4)5)29(38)35-26(32(41)42)20-23-16-13-12-14-17-23/h12-14,16-17,21-22,24-28,33,37H,8-11,15,18-20H2,1-7H3,(H,34,39)(H,35,38)(H,41,42)
InChIKey
YZUCCNXDIOVQGM-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.40436 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.41164 234.9
[M+Na]+ 613.39358 251.1
[M-H]- 589.39708 246.7
[M+NH4]+ 608.43818 248.6
[M+K]+ 629.36752 247.6
[M+H-H2O]+ 573.40162 238.5
[M+HCOO]- 635.40256 216.7
[M+CH3COO]- 649.41821 274.4
[M+Na-2H]- 611.37903 227.9
[M]+ 590.40381 226.6
[M]- 590.40491 226.6
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.