CID 158194

81910-31-8

Structural Information

Molecular Formula
C37H58O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI
InChI=1S/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h24,29-30,34,42H,4-23,25-26H2,1-3H3/t29-,30-,34+,35-,36-,37-/m0/s1
InChIKey
SGPYSHWNKTXSMU-DEOBSOAFSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.42334 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.43062 252.0
[M+Na]+ 621.41256 250.7
[M-H]- 597.41606 251.3
[M+NH4]+ 616.45716 263.9
[M+K]+ 637.38650 244.3
[M+H-H2O]+ 581.42060 244.9
[M+HCOO]- 643.42154 254.0
[M+CH3COO]- 657.43719 261.6
[M+Na-2H]- 619.39801 244.5
[M]+ 598.42279 253.6
[M]- 598.42389 253.6
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

No patent data available for this compound.