CID 3247060

17320-10-4

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1
InChIKey
CZDKQKOAHAICSF-JSAMMMMSSA-N
Compound name
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

111
References

388
Patents

402.3498 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 205.9
[M+Na]+ 425.33902 212.6
[M+NH4]+ 420.38362 217.1
[M+K]+ 441.31296 203.4
[M-H]- 401.34252 207.6
[M+Na-2H]- 423.32447 205.2
[M]+ 402.34925 207.4
[M]- 402.35035 207.4
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