CID 146684931

Microginin 747b

Structural Information

Molecular Formula
C37H54ClN5O9
SMILES
CC(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)NC(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
InChI
InChI=1S/C37H54ClN5O9/c1-22(2)31(42-33(47)23(3)40-35(49)32(46)28(39)10-8-6-5-7-9-19-38)36(50)43(4)30(21-25-13-17-27(45)18-14-25)34(48)41-29(37(51)52)20-24-11-15-26(44)16-12-24/h11-18,22-23,28-32,44-46H,5-10,19-21,39H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)
InChIKey
SKVUFSAOYWVJAQ-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoylamino]-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

747.361 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.36828 252.8
[M+Na]+ 770.35022 254.5
[M-H]- 746.35372 258.1
[M+NH4]+ 765.39482 256.7
[M+K]+ 786.32416 247.2
[M+H-H2O]+ 730.35826 231.9
[M+HCOO]- 792.35920 257.7
[M+CH3COO]- 806.37485 297.4
[M+Na-2H]- 768.33567 290.3
[M]+ 747.36045 293.7
[M]- 747.36155 293.7
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.