CID 146684933

Microginin 761b

Structural Information

Molecular Formula
C37H52ClN5O10
SMILES
CC(C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O)O
InChI
InChI=1S/C37H52ClN5O10/c1-22(44)31(42-35(50)32(47)27(39)8-5-3-2-4-6-18-38)36(51)43-19-7-9-30(43)34(49)40-28(20-23-10-14-25(45)15-11-23)33(48)41-29(37(52)53)21-24-12-16-26(46)17-13-24/h10-17,22,27-32,44-47H,2-9,18-21,39H2,1H3,(H,40,49)(H,41,48)(H,42,50)(H,52,53)
InChIKey
NWKXLGDOMIUDOE-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]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

761.3403 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.34758 248.9
[M+Na]+ 784.32952 250.5
[M-H]- 760.33302 251.9
[M+NH4]+ 779.37412 251.8
[M+K]+ 800.30346 247.0
[M+H-H2O]+ 744.33756 226.9
[M+HCOO]- 806.33850 252.9
[M+CH3COO]- 820.35415 291.0
[M+Na-2H]- 782.31497 277.9
[M]+ 761.33975 281.9
[M]- 761.34085 281.9
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.