CID 3038084

17224-50-9

Structural Information

Molecular Formula
C25H44NO2
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([C@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)[N+](C)(C)C)O
InChI
InChI=1S/C25H44NO2/c1-15-12-20-18-9-8-17-13-22(28)21(26(5,6)7)14-25(17,4)19(18)10-11-24(20,3)23(15)16(2)27/h15,17-23,28H,8-14H2,1-7H3/q+1/t15-,17+,18-,19+,20+,21+,22+,23-,24+,25+/m1/s1
InChIKey
SGVOWKXMQQLLRW-WQQAXUDCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.33722 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.34450 197.1
[M+Na]+ 413.32644 199.7
[M-H]- 389.32994 200.6
[M+NH4]+ 408.37104 217.1
[M+K]+ 429.30038 189.5
[M+H-H2O]+ 373.33448 194.5
[M+HCOO]- 435.33542 202.3
[M+CH3COO]- 449.35107 223.6
[M+Na-2H]- 411.31189 197.0
[M]+ 390.33667 189.2
[M]- 390.33777 189.2
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.