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

1
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

patents stripe