CID 73555234

Dinaphtho[1',2',3':3,4;3'',2'',1'':9,10]perylo[1,12-efg][1,4]dioxocin-5,10-dione, 17,18-dihydro-

Structural Information

Molecular Formula
C36H18O4
SMILES
C1COC2=C3C4=C(C=CC5=C4C(=C2)C6=CC=CC=C6C5=O)C7=C8C3=C(O1)C=C9C8=C(C=C7)C(=O)C1=CC=CC=C19
InChI
InChI=1S/C36H18O4/c37-35-21-7-3-1-5-17(21)25-15-27-33-31-19(9-11-23(35)29(25)31)20-10-12-24-30-26(18-6-2-4-8-22(18)36(24)38)16-28(34(33)32(20)30)40-14-13-39-27/h1-12,15-16H,13-14H2
InChIKey
YSQTVHQHQMTBHP-UHFFFAOYSA-N
Compound name
19,22-dioxadecacyclo[23.11.1.14,8.02,23.03,18.05,36.010,15.026,31.033,37.016,38]octatriaconta-1(36),2(23),3(18),4,6,8(38),10,12,14,16,24,26,28,30,33(37),34-hexadecaene-9,32-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

514.1205 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12778 214.3
[M+Na]+ 537.10972 217.3
[M-H]- 513.11322 216.7
[M+NH4]+ 532.15432 217.9
[M+K]+ 553.08366 215.2
[M+H-H2O]+ 497.11776 203.6
[M+HCOO]- 559.11870 214.1
[M+CH3COO]- 573.13435 213.5
[M+Na-2H]- 535.09517 211.4
[M]+ 514.11995 215.0
[M]- 514.12105 215.0
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.