CID 39734

50588-19-7

Structural Information

Molecular Formula
C31H56N2O4
SMILES
CC(=O)OCC[N+](C)(C)[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(C)CCOC(=O)C)C)C
InChI
InChI=1S/C31H56N2O4/c1-22(34)36-19-17-32(5,6)25-13-15-30(3)24(21-25)9-10-26-27-11-12-29(31(27,4)16-14-28(26)30)33(7,8)18-20-37-23(2)35/h24-29H,9-21H2,1-8H3/q+2/t24-,25+,26-,27?,28?,29+,30-,31-/m0/s1
InChIKey
GPCKOCOPXBDZAR-CADSPTJBSA-N
Compound name
2-acetyloxyethyl-[(3R,5S,8R,10S,13S,17R)-3-[2-acetyloxyethyl(dimethyl)azaniumyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.424 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.43128 226.5
[M+Na]+ 543.41322 224.0
[M-H]- 519.41672 230.4
[M+NH4]+ 538.45782 240.8
[M+K]+ 559.38716 211.1
[M+H-H2O]+ 503.42126 225.4
[M+HCOO]- 565.42220 230.9
[M+CH3COO]- 579.43785 244.0
[M+Na-2H]- 541.39867 230.5
[M]+ 520.42345 221.7
[M]- 520.42455 221.7
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.