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 278.0
[M+Na]+ 825.32122 284.4
[M+NH4]+ 820.36582 280.9
[M+K]+ 841.29516 283.8
[M-H]- 801.32472 275.9
[M+Na-2H]- 823.30667 282.1
[M]+ 802.33145 279.6
[M]- 802.33255 279.6
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.