CID 112523

62778-25-0

Structural Information

Molecular Formula
C37H54O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCC=CC5=CC=CC=C5)C)C
InChI
InChI=1S/C37H54O3/c1-26(2)11-9-12-27(3)32-18-19-33-31-17-16-29-25-30(20-22-36(29,4)34(31)21-23-37(32,33)5)40-35(38)39-24-10-15-28-13-7-6-8-14-28/h6-8,10,13-16,26-27,30-34H,9,11-12,17-25H2,1-5H3/t27-,30+,31+,32-,33+,34+,36+,37-/m1/s1
InChIKey
RNEHOONKLGPTNR-OTFXHNGLSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.4073 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.41458 246.4
[M+Na]+ 569.39652 244.4
[M-H]- 545.40002 250.5
[M+NH4]+ 564.44112 258.6
[M+K]+ 585.37046 237.4
[M+H-H2O]+ 529.40456 236.0
[M+HCOO]- 591.40550 249.4
[M+CH3COO]- 605.42115 253.8
[M+Na-2H]- 567.38197 236.7
[M]+ 546.40675 241.9
[M]- 546.40785 241.9
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.