CID 154700105

Ns00117814

Structural Information

Molecular Formula
C19H12O4S
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C(C5=CC=CC(=C54)C=C3)OS(=O)(=O)O
InChI
InChI=1S/C19H12O4S/c20-24(21,22)23-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(19)18(14)17(11)15/h1-10,19H,(H,20,21,22)
InChIKey
YFIKGULYFBLKNU-UHFFFAOYSA-N
Compound name
19-pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaenyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.04562 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05290 174.5
[M+Na]+ 359.03484 185.8
[M-H]- 335.03834 180.1
[M+NH4]+ 354.07944 194.5
[M+K]+ 375.00878 180.6
[M+H-H2O]+ 319.04288 169.1
[M+HCOO]- 381.04382 188.6
[M+CH3COO]- 395.05947 186.5
[M+Na-2H]- 357.02029 183.7
[M]+ 336.04507 183.7
[M]- 336.04617 183.7
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

No patent data available for this compound.