CID 3011702

(2s)-2-[(8s,9s,10r,13s,14s,17r)-3-acetoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoic acid

Structural Information

Molecular Formula
C24H36O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(CC[C@]34C)OC(=O)C)C)C(=O)O
InChI
InChI=1S/C24H36O4/c1-14(22(26)27)19-7-8-20-18-6-5-16-13-17(28-15(2)25)9-11-23(16,3)21(18)10-12-24(19,20)4/h13-14,17-21H,5-12H2,1-4H3,(H,26,27)/t14-,17?,18-,19+,20-,21-,23-,24+/m0/s1
InChIKey
CGKBUPZFFHHJKI-QSIAKOOCSA-N
Compound name
(2S)-2-[(8S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.26135 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26863 197.8
[M+Na]+ 411.25057 200.1
[M-H]- 387.25407 199.8
[M+NH4]+ 406.29517 216.8
[M+K]+ 427.22451 195.8
[M+H-H2O]+ 371.25861 192.2
[M+HCOO]- 433.25955 203.0
[M+CH3COO]- 447.27520 221.9
[M+Na-2H]- 409.23602 193.5
[M]+ 388.26080 192.3
[M]- 388.26190 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.