CID 139292097

Microcolin k

Structural Information

Molecular Formula
C38H63N5O8
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@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2[C@H](C=CC2=O)C
InChI
InChI=1S/C38H63N5O8/c1-12-13-15-24(6)21-25(7)36(48)41(11)30(20-22(2)3)34(46)40-33(27(9)51-28(10)44)35(47)39-32(23(4)5)38(50)42-19-14-16-29(42)37(49)43-26(8)17-18-31(43)45/h17-18,22-27,29-30,32-33H,12-16,19-21H2,1-11H3,(H,39,47)(H,40,46)/t24-,25-,26+,27-,29+,30+,32+,33+/m1/s1
InChIKey
UTLZQVRRNRCCAZ-DXGHJHHWSA-N
Compound name
[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.46765 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.47493 261.1
[M+Na]+ 740.45687 284.6
[M-H]- 716.46037 279.3
[M+NH4]+ 735.50147 289.1
[M+K]+ 756.43081 281.0
[M+H-H2O]+ 700.46491 271.1
[M+HCOO]- 762.46585 245.6
[M+CH3COO]- 776.48150 296.3
[M+Na-2H]- 738.44232 255.4
[M]+ 717.46710 260.9
[M]- 717.46820 260.9
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.