CID 3071392

Delta-aminophalloin

Structural Information

Molecular Formula
C35H49N9O10S
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)(CN)O)C)C(C)O
InChI
InChI=1S/C35H49N9O10S/c1-15-27(47)39-22-10-20-19-7-5-6-8-21(19)42-33(20)55-13-24(34(53)44-12-18(46)9-25(44)31(51)38-15)41-32(52)26(17(3)45)43-28(48)16(2)37-30(50)23(40-29(22)49)11-35(4,54)14-36/h5-8,15-18,22-26,42,45-46,54H,9-14,36H2,1-4H3,(H,37,50)(H,38,51)(H,39,47)(H,40,49)(H,41,52)(H,43,48)
InChIKey
FFPGOXRWUARKTO-UHFFFAOYSA-N
Compound name
28-(3-amino-2-hydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-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
2
Annotation Hits

0
References

0
Patents

787.33234 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.33962 274.5
[M+Na]+ 810.32156 281.1
[M+NH4]+ 805.36616 277.7
[M+K]+ 826.29550 279.8
[M-H]- 786.32506 272.5
[M+Na-2H]- 808.30701 278.4
[M]+ 787.33179 276.4
[M]- 787.33289 276.4
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.