CID 3050240

Leu-phalloidin

Structural Information

Molecular Formula
C35H48N8O9S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)C)C)C(C)O
InChI
InChI=1S/C35H48N8O9S/c1-15(2)10-23-30(48)36-17(4)29(47)42-27(18(5)44)33(51)40-25-14-53-34-21(20-8-6-7-9-22(20)41-34)12-24(31(49)39-23)38-28(46)16(3)37-32(50)26-11-19(45)13-43(26)35(25)52/h6-9,15-19,23-27,41,44-45H,10-14H2,1-5H3,(H,36,48)(H,37,50)(H,38,46)(H,39,49)(H,40,51)(H,42,47)
InChIKey
DJCBRMHVPLXXAY-UHFFFAOYSA-N
Compound name
18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylpropyl)-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

756.3265 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.33378 275.3
[M+Na]+ 779.31572 280.8
[M-H]- 755.31922 261.1
[M+NH4]+ 774.36032 271.7
[M+K]+ 795.28966 260.5
[M+H-H2O]+ 739.32376 245.1
[M+HCOO]- 801.32470 272.5
[M+CH3COO]- 815.34035 275.3
[M+Na-2H]- 777.30117 260.8
[M]+ 756.32595 280.4
[M]- 756.32705 280.4
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.