CID 198213

Pro-4-norphalloin

Structural Information

Molecular Formula
C34H46N8O8S
SMILES
CCCC1C(=O)NC(C(=O)NC(C(=O)NC2CSC3=C(CC(C(=O)N1)NC(=O)C(NC(=O)C4CCCN4C2=O)C)C5=CC=CC=C5N3)C(C)O)C
InChI
InChI=1S/C34H46N8O8S/c1-5-9-22-29(46)35-17(3)28(45)41-26(18(4)43)32(49)39-24-15-51-33-20(19-10-6-7-11-21(19)40-33)14-23(30(47)37-22)38-27(44)16(2)36-31(48)25-12-8-13-42(25)34(24)50/h6-7,10-11,16-18,22-26,40,43H,5,8-9,12-15H2,1-4H3,(H,35,46)(H,36,48)(H,37,47)(H,38,44)(H,39,49)(H,41,45)
InChIKey
GEZAJGFOPRFKLC-UHFFFAOYSA-N
Compound name
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

0
References

0
Patents

726.3159 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.32318 272.6
[M+Na]+ 749.30512 278.3
[M-H]- 725.30862 257.6
[M+NH4]+ 744.34972 268.8
[M+K]+ 765.27906 258.1
[M+H-H2O]+ 709.31316 242.2
[M+HCOO]- 771.31410 269.7
[M+CH3COO]- 785.32975 272.6
[M+Na-2H]- 747.29057 256.6
[M]+ 726.31535 276.0
[M]- 726.31645 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.