CID 3084729

39007-81-3

Structural Information

Molecular Formula
C37H56O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O
InChI
InChI=1S/C37H56O6/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/h20,22,24,29-30,34,42H,4-19,21,23,25-26H2,1-3H3/t29-,30-,34+,35-,36-,37-/m0/s1
InChIKey
NVYPOGVSAYIAHI-DEOBSOAFSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.4077 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.41498 251.5
[M+Na]+ 619.39692 251.1
[M-H]- 595.40042 251.3
[M+NH4]+ 614.44152 263.5
[M+K]+ 635.37086 244.6
[M+H-H2O]+ 579.40496 244.1
[M+HCOO]- 641.40590 254.9
[M+CH3COO]- 655.42155 261.2
[M+Na-2H]- 617.38237 244.8
[M]+ 596.40715 254.5
[M]- 596.40825 254.5
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.