CID 146683920

Microginin 764

Structural Information

Molecular Formula
C40H56N6O9
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)NC
InChI
InChI=1S/C40H56N6O9/c1-4-5-6-7-8-14-30(41-3)35(49)38(52)45-34(24(2)47)39(53)46-20-11-15-33(46)37(51)43-31(21-25-16-18-28(48)19-17-25)36(50)44-32(40(54)55)23-27-22-26-12-9-10-13-29(26)42-27/h9-10,12-13,16-19,22,24,30-35,41-42,47-49H,4-8,11,14-15,20-21,23H2,1-3H3,(H,43,51)(H,44,50)(H,45,52)(H,54,55)
InChIKey
HQZPMNNNCIUMAW-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]butanoyl]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

764.4109 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.41818 264.2
[M+Na]+ 787.40012 266.6
[M-H]- 763.40362 266.8
[M+NH4]+ 782.44472 267.2
[M+K]+ 803.37406 265.1
[M+H-H2O]+ 747.40816 241.2
[M+HCOO]- 809.40910 267.9
[M+CH3COO]- 823.42475 293.5
[M+Na-2H]- 785.38557 285.3
[M]+ 764.41035 299.9
[M]- 764.41145 299.9
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.