CID 156908030

Daechuine s27

Structural Information

Molecular Formula
C32H41N5O6
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](C(=O)N/C=C\C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC
InChI
InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13-/t20-,24+,26-,27-,28-/m0/s1
InChIKey
ZAVCUVYFGQXSRX-LKYPGTOMSA-N
Compound name
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.30566 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.31294 235.3
[M+Na]+ 614.29488 240.2
[M+NH4]+ 609.33948 235.0
[M+K]+ 630.26882 240.3
[M-H]- 590.29838 236.0
[M+Na-2H]- 612.28033 232.7
[M]+ 591.30511 235.0
[M]- 591.30621 235.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.