CID 168010396

Microginin 735

Structural Information

Molecular Formula
C40H57N5O8
SMILES
CCCCCCCC(CC(=O)N1CC(CC1C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C)N
InChI
InChI=1S/C40H57N5O8/c1-3-4-5-6-7-9-29(41)24-36(48)45-25-26(2)22-35(45)38(50)42-32(20-15-27-11-16-30(46)17-12-27)39(51)44-21-8-10-34(44)37(49)43-33(40(52)53)23-28-13-18-31(47)19-14-28/h11-14,16-19,26,29,32-35,46-47H,3-10,15,20-25,41H2,1-2H3,(H,42,50)(H,43,49)(H,52,53)
InChIKey
XQSIQLHXAPICNQ-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-aminodecanoyl)-4-methylpyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.4207 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.42798 262.9
[M+Na]+ 758.40992 266.6
[M-H]- 734.41342 263.9
[M+NH4]+ 753.45452 265.5
[M+K]+ 774.38386 263.5
[M+H-H2O]+ 718.41796 240.5
[M+HCOO]- 780.41890 266.3
[M+CH3COO]- 794.43455 289.2
[M+Na-2H]- 756.39537 281.7
[M]+ 735.42015 291.1
[M]- 735.42125 291.1
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.