CID 198265

Phalloidinsulfoxide (r)

Structural Information

Molecular Formula
C35H48N8O12S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)S(=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/C35H48N8O12S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)56(55)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
QLUGAIPGPFSEEB-UHFFFAOYSA-N
Compound name
28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-oxo-12lambda4-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

804.3112 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.31848 277.0
[M+Na]+ 827.30042 282.2
[M-H]- 803.30392 262.4
[M+NH4]+ 822.34502 273.0
[M+K]+ 843.27436 262.1
[M+H-H2O]+ 787.30846 247.3
[M+HCOO]- 849.30940 273.8
[M+CH3COO]- 863.32505 276.6
[M+Na-2H]- 825.28587 261.4
[M]+ 804.31065 278.2
[M]- 804.31175 278.2
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.