CID 3069095

Phalloidinsulfone

Structural Information

Molecular Formula
C35H48N8O13S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)S(=O)(=O)CC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
InChI
InChI=1S/C35H48N8O13S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)57(55,56)13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)
InChIKey
DYDXUWVODFMNHK-UHFFFAOYSA-N
Compound name
28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12,12-dioxo-12lambda6-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-tetraene-15,21,24,26,29,32,35-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.30615 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.31343 272.8
[M+Na]+ 843.29537 278.8
[M+NH4]+ 838.33997 275.8
[M+K]+ 859.26931 279.0
[M-H]- 819.29887 270.7
[M+Na-2H]- 841.28082 278.1
[M]+ 820.30560 274.4
[M]- 820.30670 274.4
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.