CID 215189

N-ethylphalloidin

Structural Information

Molecular Formula
C37H52N8O11S
SMILES
CCN1C2=CC=CC=C2C3=C1SCC4C(=O)N5CC(CC5C(=O)NC(C(=O)NC(C3)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)C(C)O)C)CC(C)(CO)O)C)O
InChI
InChI=1S/C37H52N8O11S/c1-6-44-26-10-8-7-9-21(26)22-12-23-31(51)41-24(13-37(5,56)16-46)32(52)38-18(3)30(50)43-28(19(4)47)34(54)42-25(15-57-36(22)44)35(55)45-14-20(48)11-27(45)33(53)39-17(2)29(49)40-23/h7-10,17-20,23-25,27-28,46-48,56H,6,11-16H2,1-5H3,(H,38,52)(H,39,53)(H,40,49)(H,41,51)(H,42,54)(H,43,50)
InChIKey
QFSCYHUWHDQDBZ-UHFFFAOYSA-N
Compound name
28-(2,3-dihydroxy-2-methylpropyl)-10-ethyl-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-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

816.3476 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.35488 281.0
[M+Na]+ 839.33682 287.4
[M+NH4]+ 834.38142 283.9
[M+K]+ 855.31076 286.6
[M-H]- 815.34032 278.9
[M+Na-2H]- 837.32227 285.0
[M]+ 816.34705 282.6
[M]- 816.34815 282.6
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.