CID 146684934

Microginin 725

Structural Information

Molecular Formula
C36H60ClN5O8
SMILES
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
InChI
InChI=1S/C36H60ClN5O8/c1-22(2)19-29(32(45)40-28(36(49)50)21-25-14-16-26(43)17-15-25)41(6)35(48)30(20-23(3)4)42(7)34(47)24(5)39-33(46)31(44)27(38)13-11-9-8-10-12-18-37/h14-17,22-24,27-31,43-44H,8-13,18-21,38H2,1-7H3,(H,39,46)(H,40,45)(H,49,50)
InChIKey
KKMPGXZFHNAKNE-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.413 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.42028 242.4
[M+Na]+ 748.40222 259.3
[M-H]- 724.40572 260.1
[M+NH4]+ 743.44682 260.5
[M+K]+ 764.37616 258.7
[M+H-H2O]+ 708.41026 246.4
[M+HCOO]- 770.41120 214.9
[M+CH3COO]- 784.42685 298.7
[M+Na-2H]- 746.38767 236.5
[M]+ 725.41245 235.5
[M]- 725.41355 235.5
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.