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

1
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

patents stripe