CID 44144951

83984-86-5

Structural Information

Molecular Formula
C24H34O5
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=O)C)C)OC(=O)C
InChI
InChI=1S/C24H34O5/c1-15(26)24(29-16(2)27)12-9-21-19-6-5-17-13-18(28-14-25)7-10-22(17,3)20(19)8-11-23(21,24)4/h5,14,18-21H,6-13H2,1-4H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKey
MPCDURSOWQINER-IWMXCVPLSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-formyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.24063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.247906 198.0
[M+Na]+ 425.229848 202.3
[M-H]- 401.233354 201.6
[M+NH4]+ 420.274453 219.0
[M+K]+ 441.203788 198.4
[M+H-H2O]+ 385.237890 192.0
[M+HCOO]- 447.238831 206.0
[M+CH3COO]- 461.254481 224.4
[M+Na-2H]- 423.215296 196.9
[M]+ 402.24008142 196.2
[M]- 402.24117858 196.2
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.