CID 171990271

Microginin 549

Structural Information

Molecular Formula
C28H44N4O7
SMILES
CCCCCCCC(C(C(=O)N[C@@H](C)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/C28H44N4O7/c1-4-5-6-7-8-9-21(29)24(34)26(36)30-18(3)27(37)32-16-17(2)14-23(32)25(35)31-22(28(38)39)15-19-10-12-20(33)13-11-19/h10-13,17-18,21-24,33-34H,4-9,14-16,29H2,1-3H3,(H,30,36)(H,31,35)(H,38,39)/t17?,18-,21?,22-,23-,24?/m0/s1
InChIKey
DWGXMPWGCCMIBG-VRMMMDSBSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.321 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.32828 233.6
[M+Na]+ 571.31022 228.3
[M-H]- 547.31372 232.5
[M+NH4]+ 566.35482 234.5
[M+K]+ 587.28416 228.2
[M+H-H2O]+ 531.31826 224.8
[M+HCOO]- 593.31920 242.1
[M+CH3COO]- 607.33485 256.5
[M+Na-2H]- 569.29567 220.3
[M]+ 548.32045 230.6
[M]- 548.32155 230.6
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.