CID 44154202

Einecs 286-830-6

Structural Information

Molecular Formula
C34H52O4
SMILES
CCCCCCCCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)CC
InChI
InChI=1S/C34H52O4/c1-4-6-7-8-9-10-11-12-13-14-32(37)38-23-31(36)33-24(5-2)22-30-29-17-15-25-21-26(35)16-18-27(25)28(29)19-20-34(30,33)3/h21,24,29-30,33H,4-20,22-23H2,1-3H3/t24-,29-,30+,33-,34+/m1/s1
InChIKey
YKMPUMBCRKUJRK-ODMVDYRZSA-N
Compound name
[2-[(8S,13S,14S,16R,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.38654 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.39382 239.3
[M+Na]+ 547.37576 238.4
[M-H]- 523.37926 240.8
[M+NH4]+ 542.42036 251.3
[M+K]+ 563.34970 231.6
[M+H-H2O]+ 507.38380 231.0
[M+HCOO]- 569.38474 245.0
[M+CH3COO]- 583.40039 252.5
[M+Na-2H]- 545.36121 230.3
[M]+ 524.38599 239.8
[M]- 524.38709 239.8
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.