CID 161332

Norphalloin

Structural Information

Molecular Formula
C34H46N8O9S
SMILES
CCCC1C(=O)NC(C(=O)NC(C(=O)NC2CSC3=C(CC(C(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C2=O)O)C)C5=CC=CC=C5N3)C(C)O)C
InChI
InChI=1S/C34H46N8O9S/c1-5-8-22-29(47)35-16(3)28(46)41-26(17(4)43)32(50)39-24-14-52-33-20(19-9-6-7-10-21(19)40-33)12-23(30(48)37-22)38-27(45)15(2)36-31(49)25-11-18(44)13-42(25)34(24)51/h6-7,9-10,15-18,22-26,40,43-44H,5,8,11-14H2,1-4H3,(H,35,47)(H,36,49)(H,37,48)(H,38,45)(H,39,50)(H,41,46)
InChIKey
NDQXMVZCRXSXIM-UHFFFAOYSA-N
Compound name
18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-propyl-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

1
References

0
Patents

742.31085 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.31813 273.0
[M+Na]+ 765.30007 278.6
[M-H]- 741.30357 258.0
[M+NH4]+ 760.34467 269.1
[M+K]+ 781.27401 258.6
[M+H-H2O]+ 725.30811 243.0
[M+HCOO]- 787.30905 270.1
[M+CH3COO]- 801.32470 272.9
[M+Na-2H]- 763.28552 257.4
[M]+ 742.31030 276.0
[M]- 742.31140 276.0
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.