CID 146683646

Mirabimide b

Structural Information

Molecular Formula
C32H54N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N2[C@@H](C(=CC2=O)OC)C(C)C)OC(=O)[C@H](CC(C)C)N(C)C
InChI
InChI=1S/C32H54N4O7/c1-12-21(8)28(43-32(41)23(34(9)10)16-18(2)3)29(38)33-26(19(4)5)31(40)35-15-13-14-22(35)30(39)36-25(37)17-24(42-11)27(36)20(6)7/h17-23,26-28H,12-16H2,1-11H3,(H,33,38)/t21-,22+,23-,26-,27+,28-/m0/s1
InChIKey
DMUKYVSONYODRF-IINHIXHCSA-N
Compound name
[(2S,3S)-1-[[(2S)-1-[(2R)-2-[(2R)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.39923 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.40651 245.3
[M+Na]+ 629.38845 267.2
[M-H]- 605.39195 258.6
[M+NH4]+ 624.43305 269.3
[M+K]+ 645.36239 261.7
[M+H-H2O]+ 589.39649 238.6
[M+HCOO]- 651.39743 239.6
[M+CH3COO]- 665.41308 275.5
[M+Na-2H]- 627.37390 226.4
[M]+ 606.39868 245.9
[M]- 606.39978 245.9
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.