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 284.0
[M+Na]+ 839.33682 289.8
[M-H]- 815.34032 269.5
[M+NH4]+ 834.38142 280.1
[M+K]+ 855.31076 268.6
[M+H-H2O]+ 799.34486 254.0
[M+HCOO]- 861.34580 280.8
[M+CH3COO]- 875.36145 283.5
[M+Na-2H]- 837.32227 268.6
[M]+ 816.34705 286.2
[M]- 816.34815 286.2
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.