CID 171990246

Microginin 579b

Structural Information

Molecular Formula
C29H46N4O8
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CC(C[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C)O)N
InChI
InChI=1S/C29H46N4O8/c1-4-5-6-7-8-9-21(30)25(36)27(38)32-24(18(3)34)28(39)33-16-17(2)14-23(33)26(37)31-22(29(40)41)15-19-10-12-20(35)13-11-19/h10-13,17-18,21-25,34-36H,4-9,14-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,40,41)/t17?,18?,21?,22-,23-,24?,25?/m0/s1
InChIKey
BIIOOWICZQZQQP-LGZNDRSZSA-N
Compound name
(2S)-2-[[(2S)-1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.33154 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.33882 238.4
[M+Na]+ 601.32076 231.8
[M-H]- 577.32426 235.9
[M+NH4]+ 596.36536 228.2
[M+K]+ 617.29470 232.8
[M+H-H2O]+ 561.32880 229.9
[M+HCOO]- 623.32974 214.0
[M+CH3COO]- 637.34539 260.8
[M+Na-2H]- 599.30621 223.8
[M]+ 578.33099 234.8
[M]- 578.33209 234.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.