CID 139291904

Microcolin e

Structural Information

Molecular Formula
C39H63N5O8
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)N1CCC[C@H]1C(=O)N2[C@H](C=CC2=O)C
InChI
InChI=1S/C39H63N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,21,24-28,30-31,33-34H,13-17,20,22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1
InChIKey
IZGRARLNRPFDMM-APCQCXEZSA-N
Compound name
[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpent-3-enoyl]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

729.46765 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.47493 263.5
[M+Na]+ 752.45687 288.7
[M-H]- 728.46037 283.8
[M+NH4]+ 747.50147 295.4
[M+K]+ 768.43081 285.7
[M+H-H2O]+ 712.46491 275.1
[M+HCOO]- 774.46585 247.9
[M+CH3COO]- 788.48150 299.8
[M+Na-2H]- 750.44232 259.3
[M]+ 729.46710 264.9
[M]- 729.46820 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.