CID 3032983

Ns00120386

Structural Information

Molecular Formula
C26H36O5
SMILES
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@@]2([C@@H]3[C@@H]1[C@@H]4C=CC([C@]4(CC3)C)(CCCO)O)C
InChI
InChI=1S/C26H36O5/c1-16(2)31-23(29)19-15-17-14-18(28)6-10-24(17,3)20-7-11-25(4)21(22(19)20)8-12-26(25,30)9-5-13-27/h6,8,10,12,14,16,19-22,27,30H,5,7,9,11,13,15H2,1-4H3/t19-,20+,21+,22-,24+,25+,26?/m1/s1
InChIKey
BGQUAHLSQUUTEE-CNSAYLNMSA-N
Compound name
propan-2-yl (7R,8R,9S,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2563 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.263576 205.9
[M+Na]+ 451.245518 211.1
[M-H]- 427.249024 207.7
[M+NH4]+ 446.290123 225.1
[M+K]+ 467.219458 205.9
[M+H-H2O]+ 411.253560 200.5
[M+HCOO]- 473.254501 212.9
[M+CH3COO]- 487.270151 226.9
[M+Na-2H]- 449.230966 204.5
[M]+ 428.25575142 205.4
[M]- 428.25684858 205.4
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.