CID 146683922

Microginin fr6

Structural Information

Molecular Formula
C39H57N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)NC
InChI
InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40-4)34(47)37(50)43-33(24(2)3)38(51)44-21-10-12-32(44)36(49)41-30(22-25-13-17-27(45)18-14-25)35(48)42-31(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,40,45-47H,5-12,21-23H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)(H,52,53)
InChIKey
NJWZGPDFAVDNQA-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.41565 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.42293 265.1
[M+Na]+ 762.40487 267.0
[M-H]- 738.40837 268.2
[M+NH4]+ 757.44947 268.1
[M+K]+ 778.37881 262.1
[M+H-H2O]+ 722.41291 242.6
[M+HCOO]- 784.41385 268.8
[M+CH3COO]- 798.42950 292.9
[M+Na-2H]- 760.39032 292.9
[M]+ 739.41510 300.0
[M]- 739.41620 300.0
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.