CID 215188

N-methylphalloidin

Structural Information

Molecular Formula
C36H50N8O11S
SMILES
CC1C(=O)NC2CC3=C(N(C4=CC=CC=C34)C)SCC(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/C36H50N8O11S/c1-16-28(48)39-22-11-21-20-8-6-7-9-25(20)43(5)35(21)56-14-24(34(54)44-13-19(47)10-26(44)32(52)38-16)41-33(53)27(18(3)46)42-29(49)17(2)37-31(51)23(40-30(22)50)12-36(4,55)15-45/h6-9,16-19,22-24,26-27,45-47,55H,10-15H2,1-5H3,(H,37,51)(H,38,52)(H,39,48)(H,40,50)(H,41,53)(H,42,49)
InChIKey
XHUXYGHEHCWWIN-UHFFFAOYSA-N
Compound name
28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-10,23,31-trimethyl-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-tetraene-15,21,24,26,29,32,35-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.332 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.33928 281.3
[M+Na]+ 825.32122 287.1
[M-H]- 801.32472 266.9
[M+NH4]+ 820.36582 277.5
[M+K]+ 841.29516 266.1
[M+H-H2O]+ 785.32926 251.5
[M+HCOO]- 847.33020 278.2
[M+CH3COO]- 861.34585 280.9
[M+Na-2H]- 823.30667 265.9
[M]+ 802.33145 283.5
[M]- 802.33255 283.5
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.