CID 139291778

Microcolin i

Structural Information

Molecular Formula
C38H63N5O8
SMILES
CCCCCC[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)N1CCC[C@H]1C(=O)N2[C@H](C=CC2=O)C
InChI
InChI=1S/C38H63N5O8/c1-12-13-14-15-17-25(6)35(47)40(10)30(22-23(2)3)34(46)39-32(27(8)51-28(9)44)37(49)41(11)33(24(4)5)38(50)42-21-16-18-29(42)36(48)43-26(7)19-20-31(43)45/h19-20,23-27,29-30,32-33H,12-18,21-22H2,1-11H3,(H,39,46)/t25-,26+,27-,29+,30+,32+,33+/m1/s1
InChIKey
AHUBGMIKOUFGDE-SIMQFNBDSA-N
Compound name
[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(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 263.8
[M+Na]+ 740.45687 288.3
[M-H]- 716.46037 282.6
[M+NH4]+ 735.50147 294.1
[M+K]+ 756.43081 284.7
[M+H-H2O]+ 700.46491 275.0
[M+HCOO]- 762.46585 250.0
[M+CH3COO]- 776.48150 297.9
[M+Na-2H]- 738.44232 258.7
[M]+ 717.46710 264.9
[M]- 717.46820 264.9
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.