CID 44146576

94135-06-5

Structural Information

Molecular Formula
C29H42O6
SMILES
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)OC(=O)C)C)C(=O)C
InChI
InChI=1S/C29H42O6/c1-6-7-8-9-25(33)35-29(18(2)30)17-13-22-20-10-11-23-26(34-19(3)31)24(32)14-15-27(23,4)21(20)12-16-28(22,29)5/h20-22H,6-17H2,1-5H3/t20-,21+,22+,27-,28+,29+/m1/s1
InChIKey
WRZVFSQVZDEDIK-NTLFILIOSA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-4-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.29813 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.30541 218.3
[M+Na]+ 509.28735 220.9
[M-H]- 485.29085 221.0
[M+NH4]+ 504.33195 235.8
[M+K]+ 525.26129 217.2
[M+H-H2O]+ 469.29539 212.7
[M+HCOO]- 531.29633 223.7
[M+CH3COO]- 545.31198 241.7
[M+Na-2H]- 507.27280 213.9
[M]+ 486.29758 218.7
[M]- 486.29868 218.7
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.