CID 172825

16,17-bis(decyloxy)violanthrone

Structural Information

Molecular Formula
C54H56O4
SMILES
CCCCCCCCCCOC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OCCCCCCCCCC
InChI
InChI=1S/C54H56O4/c1-3-5-7-9-11-13-15-21-31-57-45-33-43-35-23-17-19-25-39(35)53(55)41-29-27-37-38-28-30-42-48-44(36-24-18-20-26-40(36)54(42)56)34-46(52(50(38)48)51(45)49(37)47(41)43)58-32-22-16-14-12-10-8-6-4-2/h17-20,23-30,33-34H,3-16,21-22,31-32H2,1-2H3
InChIKey
YTNNSUYQMZKRFE-UHFFFAOYSA-N
Compound name
30,34-didecoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

768.41785 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.42513 303.5
[M+Na]+ 791.40707 322.6
[M+NH4]+ 786.45167 312.0
[M+K]+ 807.38101 304.0
[M-H]- 767.41057 310.5
[M+Na-2H]- 789.39252 302.2
[M]+ 768.41730 309.0
[M]- 768.41840 309.0
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

patents stripe