CID 92215571

Stevaladil

Structural Information

Molecular Formula
C27H45NO4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)COC(=O)C)OC(=O)C
InChI
InChI=1S/C27H45NO4/c1-17(32-19(3)30)23-9-10-25-22-8-7-20-15-21(28(5)6)11-13-26(20,4)24(22)12-14-27(23,25)16-31-18(2)29/h17,20-25H,7-16H2,1-6H3/t17-,20-,21-,22+,23+,24-,25-,26-,27-/m0/s1
InChIKey
AYSBIMSATXNCSF-VFEFFJNBSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-(dimethylamino)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

447.33487 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.34215 212.7
[M+Na]+ 470.32409 212.2
[M-H]- 446.32759 215.9
[M+NH4]+ 465.36869 230.0
[M+K]+ 486.29803 209.9
[M+H-H2O]+ 430.33213 206.3
[M+HCOO]- 492.33307 218.2
[M+CH3COO]- 506.34872 240.9
[M+Na-2H]- 468.30954 206.5
[M]+ 447.33432 208.8
[M]- 447.33542 208.8
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.