CID 57139

5-methylchrysene-1s,2r-diol-3r,4s-epoxide

Structural Information

Molecular Formula
C19H16O3
SMILES
CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@@H]([C@H]([C@@H]5[C@H]4O5)O)O
InChI
InChI=1S/C19H16O3/c1-9-8-10-4-2-3-5-11(10)12-6-7-13-15(14(9)12)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18-,19+/m0/s1
InChIKey
ZSDQORKDUNMTQA-ZSYWTGECSA-N
Compound name
(3S,5R,6R,7S)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

0
Patents

292.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11723 163.0
[M+Na]+ 315.09917 176.0
[M-H]- 291.10267 169.7
[M+NH4]+ 310.14377 176.0
[M+K]+ 331.07311 170.3
[M+H-H2O]+ 275.10721 155.9
[M+HCOO]- 337.10815 177.9
[M+CH3COO]- 351.12380 174.7
[M+Na-2H]- 313.08462 171.2
[M]+ 292.10940 168.3
[M]- 292.11050 168.3
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.