CID 155802194

Microcolin b

Structural Information

Molecular Formula
C39H65N5O8
SMILES
CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(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/C39H65N5O8/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/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47)/t25-,26-,27-,28?,30-,31-,33-,34-/m0/s1
InChIKey
MNASOWORUXKEPP-RHYVYHQSSA-N
Compound name
[(3S)-3-[[(2S)-2-[[(2S,4S)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]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

3
References

0
Patents

731.48334 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.49062 264.8
[M+Na]+ 754.47256 289.5
[M-H]- 730.47606 284.4
[M+NH4]+ 749.51716 296.4
[M+K]+ 770.44650 286.9
[M+H-H2O]+ 714.48060 276.4
[M+HCOO]- 776.48154 248.5
[M+CH3COO]- 790.49719 300.9
[M+Na-2H]- 752.45801 260.2
[M]+ 731.48279 266.5
[M]- 731.48389 266.5
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.