CID 139291932

Microcolin f

Structural Information

Molecular Formula
C39H63N5O9
SMILES
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C=C(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/C39H63N5O9/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/h16-18,23-27,29-31,33-34,46H,13-15,19-21H2,1-12H3,(H,40,48)/t24-,25-,26+,27-,29+,30+,31+,33+,34+/m1/s1
InChIKey
KRHBBIAEHFFEMF-PLBHUYDJSA-N
Compound name
[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpent-3-enoyl]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

1
References

0
Patents

745.4626 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.46988 264.9
[M+Na]+ 768.45182 288.3
[M-H]- 744.45532 285.4
[M+NH4]+ 763.49642 295.2
[M+K]+ 784.42576 285.7
[M+H-H2O]+ 728.45986 275.1
[M+HCOO]- 790.46080 247.6
[M+CH3COO]- 804.47645 301.4
[M+Na-2H]- 766.43727 286.0
[M]+ 745.46205 265.7
[M]- 745.46315 265.7
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.