CID 146684928

Microginin 761a

Structural Information

Molecular Formula
C38H56ClN5O9
SMILES
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
InChI
InChI=1S/C38H56ClN5O9/c1-23(2)20-32(44(4)37(51)24(3)41-36(50)33(47)29(40)10-8-6-5-7-9-19-39)35(49)42-30(21-25-11-15-27(45)16-12-25)34(48)43-31(38(52)53)22-26-13-17-28(46)18-14-26/h11-18,23-24,29-33,45-47H,5-10,19-22,40H2,1-4H3,(H,41,50)(H,42,49)(H,43,48)(H,52,53)
InChIKey
GWMQIVOSRJRODQ-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.37665 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.38393 255.5
[M+Na]+ 784.36587 257.3
[M-H]- 760.36937 260.8
[M+NH4]+ 779.41047 259.4
[M+K]+ 800.33981 249.8
[M+H-H2O]+ 744.37391 234.5
[M+HCOO]- 806.37485 260.3
[M+CH3COO]- 820.39050 299.9
[M+Na-2H]- 782.35132 293.1
[M]+ 761.37610 296.4
[M]- 761.37720 296.4
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.