CID 146684922

Microginin 771

Structural Information

Molecular Formula
C40H61N5O10
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C40H61N5O10/c1-7-8-9-10-11-12-30(41)35(49)37(51)43-34(25(4)46)39(53)44(5)32(21-24(2)3)36(50)42-31(22-26-13-17-28(47)18-14-26)38(52)45(6)33(40(54)55)23-27-15-19-29(48)20-16-27/h13-20,24-25,30-35,46-49H,7-12,21-23,41H2,1-6H3,(H,42,50)(H,43,51)(H,54,55)
InChIKey
GUHPNOXZROGUDU-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.44183 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.44911 274.8
[M+Na]+ 794.43105 275.4
[M-H]- 770.43455 281.5
[M+NH4]+ 789.47565 278.6
[M+K]+ 810.40499 267.4
[M+H-H2O]+ 754.43909 252.8
[M+HCOO]- 816.44003 279.1
[M+CH3COO]- 830.45568 305.8
[M+Na-2H]- 792.41650 312.3
[M]+ 771.44128 318.0
[M]- 771.44238 318.0
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.