CID 163115490

[(3s,8s,9s,10r,13s,14s,17s)-17-[(e,2s)-2,6-dihydroxy-6-methyl-5-oxohept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C29H44O5
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@](C)(/C=C/C(=O)C(C)(C)O)O)C)C
InChI
InChI=1S/C29H44O5/c1-18(30)34-20-11-14-27(4)19(17-20)7-8-21-22-9-10-24(28(22,5)15-12-23(21)27)29(6,33)16-13-25(31)26(2,3)32/h7,13,16,20-24,32-33H,8-12,14-15,17H2,1-6H3/b16-13+/t20-,21-,22-,23-,24-,27-,28-,29-/m0/s1
InChIKey
XTMVHQSXMHCTEB-FEAGAVQSSA-N
Compound name
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-5-oxohept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.31888 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.32616 219.3
[M+Na]+ 495.30810 219.9
[M-H]- 471.31160 219.1
[M+NH4]+ 490.35270 234.2
[M+K]+ 511.28204 215.5
[M+H-H2O]+ 455.31614 215.3
[M+HCOO]- 517.31708 219.4
[M+CH3COO]- 531.33273 235.1
[M+Na-2H]- 493.29355 217.3
[M]+ 472.31833 214.5
[M]- 472.31943 214.5
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.