CID 215191

Triacetylphalloidin

Structural Information

Molecular Formula
C41H54N8O14S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)OC(=O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(COC(=O)C)O)C)C(C)OC(=O)C
InChI
InChI=1S/C41H54N8O14S/c1-18-33(53)44-28-13-26-25-10-8-9-11-27(25)47-39(26)64-16-30(40(59)49-15-24(63-23(6)52)12-31(49)37(57)43-18)46-38(58)32(20(3)62-22(5)51)48-34(54)19(2)42-36(56)29(45-35(28)55)14-41(7,60)17-61-21(4)50/h8-11,18-20,24,28-32,47,60H,12-17H2,1-7H3,(H,42,56)(H,43,57)(H,44,53)(H,45,55)(H,46,58)(H,48,54)
InChIKey
DCLNGCSUNHYZJL-UHFFFAOYSA-N
Compound name
[3-[18-acetyloxy-34-(1-acetyloxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-hydroxy-2-methylpropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.348 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.35528 289.7
[M+Na]+ 937.33722 294.0
[M-H]- 913.34072 277.8
[M+NH4]+ 932.38182 286.0
[M+K]+ 953.31116 271.2
[M+H-H2O]+ 897.34526 258.9
[M+HCOO]- 959.34620 286.6
[M+CH3COO]- 973.36185 289.0
[M+Na-2H]- 935.32267 276.7
[M]+ 914.34745 295.3
[M]- 914.34855 295.3
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.