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]+ 718.474926 263.8
[M+Na]+ 740.456868 288.3
[M-H]- 716.460374 282.6
[M+NH4]+ 735.501473 294.1
[M+K]+ 756.430808 284.7
[M+H-H2O]+ 700.464910 275.0
[M+HCOO]- 762.465851 250.0
[M+CH3COO]- 776.481501 297.9
[M+Na-2H]- 738.442316 258.7
[M]+ 717.46710142 264.9
[M]- 717.46819858 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.