CID 168010304

Microginin 705

Structural Information

Molecular Formula
C39H55N5O7
SMILES
CCCCCCCC(CC(=O)N1CCCC1C(=O)NC(CCC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)N
InChI
InChI=1S/C39H55N5O7/c1-2-3-4-5-9-14-29(40)26-35(46)43-23-10-15-33(43)36(47)41-31(22-19-27-12-7-6-8-13-27)38(49)44-24-11-16-34(44)37(48)42-32(39(50)51)25-28-17-20-30(45)21-18-28/h6-8,12-13,17-18,20-21,29,31-34,45H,2-5,9-11,14-16,19,22-26,40H2,1H3,(H,41,47)(H,42,48)(H,50,51)
InChIKey
KCIMYTFEDPWDPF-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-aminodecanoyl)pyrrolidine-2-carbonyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.41016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.41744 262.8
[M+Na]+ 728.39938 252.4
[M-H]- 704.40288 267.1
[M+NH4]+ 723.44398 257.1
[M+K]+ 744.37332 251.6
[M+H-H2O]+ 688.40742 252.3
[M+HCOO]- 750.40836 268.6
[M+CH3COO]- 764.42401 283.0
[M+Na-2H]- 726.38483 247.8
[M]+ 705.40961 258.4
[M]- 705.41071 258.4
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.