CID 139291920

Microcolin g

Structural Information

Molecular Formula
C37H61N5O8
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)O)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/C37H61N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-17,22-29,31-32,43-44H,12-14,18-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26-,27+,28+,29+,31+,32+/m1/s1
InChIKey
JYBPDZNTEAJICX-COBHXZBRSA-N
Compound name
(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(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]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.452 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.45928 255.6
[M+Na]+ 726.44122 278.0
[M-H]- 702.44472 273.9
[M+NH4]+ 721.48582 281.5
[M+K]+ 742.41516 274.7
[M+H-H2O]+ 686.44926 264.3
[M+HCOO]- 748.45020 239.1
[M+CH3COO]- 762.46585 293.6
[M+Na-2H]- 724.42667 280.8
[M]+ 703.45145 254.1
[M]- 703.45255 254.1
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.