CID 370649

Nsc644011

Structural Information

Molecular Formula
C38H22O2
SMILES
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C6C7C8=CC=CC=C8C(C6=C9C(=O)C=CC(=O)C9=C35)C1=CC=CC=C71
InChI
InChI=1S/C38H22O2/c39-27-17-18-28(40)34-33(27)35-29-19-9-1-5-13-23(19)31(24-14-6-2-10-20(24)29)37(35)38-32-25-15-7-3-11-21(25)30(36(34)38)22-12-4-8-16-26(22)32/h1-18,29-32H
InChIKey
ABQNCCFKZBSJLW-UHFFFAOYSA-N
Compound name
decacyclo[18.6.6.64,11.02,19.03,12.05,10.013,18.021,26.027,32.033,38]octatriaconta-2,5,7,9,12,15,18,21,23,25,27,29,31,33,35,37-hexadecaene-14,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.162 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.16928 197.4
[M+Na]+ 533.15122 196.0
[M-H]- 509.15472 201.1
[M+NH4]+ 528.19582 208.3
[M+K]+ 549.12516 188.5
[M+H-H2O]+ 493.15926 175.2
[M+HCOO]- 555.16020 194.7
[M+CH3COO]- 569.17585 199.3
[M+Na-2H]- 531.13667 202.5
[M]+ 510.16145 195.9
[M]- 510.16255 195.9
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.