CID 146684926

Microginin 739b

Structural Information

Molecular Formula
C39H57N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)N(C)C(CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40)34(47)36(49)42-33(24(2)3)35(48)41-30(22-25-13-17-27(45)18-14-25)37(50)44-21-10-12-31(44)38(51)43(4)32(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,45-47H,5-12,21-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,52,53)
InChIKey
ZJFHHVNIKZVNFO-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.41565 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.42293 266.0
[M+Na]+ 762.40487 268.0
[M-H]- 738.40837 270.1
[M+NH4]+ 757.44947 269.3
[M+K]+ 778.37881 262.6
[M+H-H2O]+ 722.41291 243.5
[M+HCOO]- 784.41385 270.0
[M+CH3COO]- 798.42950 295.1
[M+Na-2H]- 760.39032 294.6
[M]+ 739.41510 303.5
[M]- 739.41620 303.5
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.