CID 34183

Phalloin

Structural Information

Molecular Formula
C35H48N8O10S
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)O)C)C(C)O
InChI
InChI=1S/C35H48N8O10S/c1-15-27(46)38-22-11-20-19-8-6-7-9-21(19)41-33(20)54-14-24(34(52)43-13-18(45)10-25(43)31(50)37-15)40-32(51)26(17(3)44)42-28(47)16(2)36-30(49)23(39-29(22)48)12-35(4,5)53/h6-9,15-18,22-26,41,44-45,53H,10-14H2,1-5H3,(H,36,49)(H,37,50)(H,38,46)(H,39,48)(H,40,51)(H,42,47)
InChIKey
VVAHMTWEOWYEHQ-UHFFFAOYSA-N
Compound name
18-hydroxy-34-(1-hydroxyethyl)-28-(2-hydroxy-2-methylpropyl)-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
6
Annotation Hits

6
References

0
Patents

772.3214 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.32868 277.2
[M+Na]+ 795.31062 283.0
[M-H]- 771.31412 262.5
[M+NH4]+ 790.35522 273.4
[M+K]+ 811.28456 262.5
[M+H-H2O]+ 755.31866 246.9
[M+HCOO]- 817.31960 274.2
[M+CH3COO]- 831.33525 277.0
[M+Na-2H]- 793.29607 261.3
[M]+ 772.32085 279.7
[M]- 772.32195 279.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.