CID 171116462

Petromyzestrosterol

Structural Information

Molecular Formula
C18H24O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@]1(CC[C@@H]2O)O)[C@@H](CC4=C3C=CC(=C4)O)O
InChI
InChI=1S/C18H24O4/c1-17-6-4-13-12-3-2-11(19)8-10(12)9-14(20)16(13)18(17,22)7-5-15(17)21/h2-3,8,13-16,19-22H,4-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1
InChIKey
YZWSPZJJKYCEKE-GVLSGGHMSA-N
Compound name
(7R,8S,9S,13R,14R,17S)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,7,14,17-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.16745 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 172.1
[M+Na]+ 327.15667 179.4
[M-H]- 303.16017 172.7
[M+NH4]+ 322.20127 193.6
[M+K]+ 343.13061 173.2
[M+H-H2O]+ 287.16471 167.6
[M+HCOO]- 349.16565 180.7
[M+CH3COO]- 363.18130 181.2
[M+Na-2H]- 325.14212 174.6
[M]+ 304.16690 166.5
[M]- 304.16800 166.5
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.