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 238.8
[M+Na]+ 614.29488 237.4
[M-H]- 590.29838 237.3
[M+NH4]+ 609.33948 235.1
[M+K]+ 630.26882 235.9
[M+H-H2O]+ 574.30292 233.0
[M+HCOO]- 636.30386 241.7
[M+CH3COO]- 650.31951 258.9
[M+Na-2H]- 612.28033 231.8
[M]+ 591.30511 234.1
[M]- 591.30621 234.1
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.