CID 146683923

Microginin fr9

Structural Information

Molecular Formula
C39H54N6O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC4=CC=CC=C4N3)C(=O)O)O)N
InChI
InChI=1S/C39H54N6O9/c1-3-4-5-6-7-12-28(40)34(48)37(51)44-33(23(2)46)38(52)45-19-10-14-32(45)36(50)42-30(20-24-15-17-27(47)18-16-24)35(49)43-31(39(53)54)22-26-21-25-11-8-9-13-29(25)41-26/h8-9,11,13,15-18,21,23,28,30-34,41,46-48H,3-7,10,12,14,19-20,22,40H2,1-2H3,(H,42,50)(H,43,49)(H,44,51)(H,53,54)
InChIKey
MCMDDENRFTYQNV-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.3952 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.40248 261.2
[M+Na]+ 773.38442 263.6
[M-H]- 749.38792 263.8
[M+NH4]+ 768.42902 264.3
[M+K]+ 789.35836 262.7
[M+H-H2O]+ 733.39246 238.3
[M+HCOO]- 795.39340 265.0
[M+CH3COO]- 809.40905 268.0
[M+Na-2H]- 771.36987 282.3
[M]+ 750.39465 297.0
[M]- 750.39575 297.0
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.