CID 163118170

Schembl26642852

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@H](C[C@H](C=C(C)C)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H46O2/c1-18(2)15-22(30-6)16-19(3)24-9-10-25-23-8-7-20-17-21(29)11-13-27(20,4)26(23)12-14-28(24,25)5/h7,15,19,21-26,29H,8-14,16-17H2,1-6H3/t19-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
AOLZZVBUHJCETR-AJKJBRKTSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.3498 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 211.3
[M+Na]+ 437.33902 211.8
[M-H]- 413.34252 212.4
[M+NH4]+ 432.38362 229.4
[M+K]+ 453.31296 205.8
[M+H-H2O]+ 397.34706 204.9
[M+HCOO]- 459.34800 214.5
[M+CH3COO]- 473.36365 229.9
[M+Na-2H]- 435.32447 204.0
[M]+ 414.34925 204.6
[M]- 414.35035 204.6
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