CID 99469

Einecs 234-080-5

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI
InChI=1S/C29H48O3/c1-19(8-7-15-27(3,4)31)24-11-12-25-23-10-9-21-18-22(32-20(2)30)13-16-28(21,5)26(23)14-17-29(24,25)6/h9,19,22-26,31H,7-8,10-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey
DSBZSDSUGSYUHV-HSIBUNQISA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

444.36035 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 218.0
[M+Na]+ 467.34957 218.5
[M-H]- 443.35307 219.0
[M+NH4]+ 462.39417 235.0
[M+K]+ 483.32351 213.3
[M+H-H2O]+ 427.35761 212.1
[M+HCOO]- 489.35855 220.4
[M+CH3COO]- 503.37420 234.4
[M+Na-2H]- 465.33502 213.2
[M]+ 444.35980 213.5
[M]- 444.36090 213.5
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