CID 154656

Ccris 8205

Structural Information

Molecular Formula
C22H18O4
SMILES
C1=CC=C2C(=C1)[C@@H]([C@H](C3=C2C=C4C=CC5=C(C4=C3)C=C[C@@H]([C@H]5O)O)O)O
InChI
InChI=1S/C22H18O4/c23-19-8-7-13-15(20(19)24)6-5-11-9-17-12-3-1-2-4-14(12)21(25)22(26)18(17)10-16(11)13/h1-10,19-26H/t19-,20-,21-,22-/m0/s1
InChIKey
YQINXCSNGCDFCQ-CMOCDZPBSA-N
Compound name
(3S,4S,12S,13S)-3,4,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,4,12,13-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

494
Patents

346.1205 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12778 177.1
[M+Na]+ 369.10972 185.7
[M-H]- 345.11322 179.5
[M+NH4]+ 364.15432 191.9
[M+K]+ 385.08366 178.7
[M+H-H2O]+ 329.11776 169.5
[M+HCOO]- 391.11870 187.4
[M+CH3COO]- 405.13435 186.1
[M+Na-2H]- 367.09517 182.4
[M]+ 346.11995 174.8
[M]- 346.12105 174.8
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

patents stripe