CID 115286

Phallisin

Structural Information

Molecular Formula
C35H48N8O12S
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(CO)(CO)O)C)C(C)O
InChI
InChI=1S/C35H48N8O12S/c1-15-27(48)38-22-9-20-19-6-4-5-7-21(19)41-33(20)56-12-24(34(54)43-11-18(47)8-25(43)31(52)37-15)40-32(53)26(17(3)46)42-28(49)16(2)36-30(51)23(39-29(22)50)10-35(55,13-44)14-45/h4-7,15-18,22-26,41,44-47,55H,8-14H2,1-3H3,(H,36,51)(H,37,52)(H,38,48)(H,39,50)(H,40,53)(H,42,49)
InChIKey
SRDQDZSLNAKOIT-UHFFFAOYSA-N
Compound name
28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-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

1
References

41
Patents

804.3112 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.31848 276.6
[M+Na]+ 827.30042 283.2
[M+NH4]+ 822.34502 279.7
[M+K]+ 843.27436 282.5
[M-H]- 803.30392 274.7
[M+Na-2H]- 825.28587 280.8
[M]+ 804.31065 278.4
[M]- 804.31175 278.4
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