CID 3051373

67462-37-7

Structural Information

Molecular Formula
C24H32O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2C(=O)COC(=O)C=C)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C24H32O4/c1-4-22(27)28-14-21(26)20-8-7-18-17-6-5-15-13-16(25)9-11-23(15,2)19(17)10-12-24(18,20)3/h4,13,17-20H,1,5-12,14H2,2-3H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKey
BIFACLOIZIKJPO-IGJOJHROSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.23007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.237346 195.0
[M+Na]+ 407.219288 198.5
[M-H]- 383.222794 198.4
[M+NH4]+ 402.263893 214.7
[M+K]+ 423.193228 193.2
[M+H-H2O]+ 367.227330 188.7
[M+HCOO]- 429.228271 203.1
[M+CH3COO]- 443.243921 221.9
[M+Na-2H]- 405.204736 192.2
[M]+ 384.22952142 190.4
[M]- 384.23061858 190.4
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.