CID 155802198

Microcolin a

Structural Information

Molecular Formula
C39H65N5O9
SMILES
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N2[C@H](C=CC2=O)C)O
InChI
InChI=1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24-,25-,26-,27-,29-,30-,31-,33-,34-/m0/s1
InChIKey
MSXKGFVHTYHBSG-KOZCCWCESA-N
Compound name
[(2S,3S)-3-[[(2S)-2-[[(2S,4S)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

747.4782 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.48548 266.3
[M+Na]+ 770.46742 289.1
[M-H]- 746.47092 286.0
[M+NH4]+ 765.51202 296.3
[M+K]+ 786.44136 287.1
[M+H-H2O]+ 730.47546 276.5
[M+HCOO]- 792.47640 248.2
[M+CH3COO]- 806.49205 302.5
[M+Na-2H]- 768.45287 287.7
[M]+ 747.47765 267.3
[M]- 747.47875 267.3
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.