CID 152743047

25-hydroxy-atrotosterone a

Structural Information

Molecular Formula
C28H46O8
SMILES
CC(C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)C(C)(C)O
InChI
InChI=1S/C28H46O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,14-15,18-23,30-36H,7-10,12-13H2,1-6H3/t14?,15-,18+,19-,20+,21-,22+,23+,25-,26+,27+,28+/m0/s1
InChIKey
FSNRQNKYLJDXMZ-UPLPEXDLSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

510.31927 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.32655 222.9
[M+Na]+ 533.30849 224.2
[M-H]- 509.31199 217.1
[M+NH4]+ 528.35309 235.5
[M+K]+ 549.28243 221.7
[M+H-H2O]+ 493.31653 223.0
[M+HCOO]- 555.31747 215.6
[M+CH3COO]- 569.33312 236.5
[M+Na-2H]- 531.29394 222.3
[M]+ 510.31872 217.9
[M]- 510.31982 217.9
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

patents stripe