CID 14029408

3,17-bis-deacetylvecuronium

Structural Information

Molecular Formula
C30H53N2O2
SMILES
CC12CCC3C(C1CC(C2O)[N+]4(CCCCC4)C)CCC5C3(CC(C(C5)O)N6CCCCC6)C
InChI
InChI=1S/C30H53N2O2/c1-29-13-12-23-22(24(29)19-26(28(29)34)32(3)16-8-5-9-17-32)11-10-21-18-27(33)25(20-30(21,23)2)31-14-6-4-7-15-31/h21-28,33-34H,4-20H2,1-3H3/q+1
InChIKey
AJLKWPOGMPDMRQ-UHFFFAOYSA-N
Compound name
10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

473.4107 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.41798 226.9
[M+Na]+ 496.39992 224.6
[M-H]- 472.40342 228.6
[M+NH4]+ 491.44452 239.6
[M+K]+ 512.37386 211.4
[M+H-H2O]+ 456.40796 216.2
[M+HCOO]- 518.40890 220.1
[M+CH3COO]- 532.42455 227.4
[M+Na-2H]- 494.38537 219.6
[M]+ 473.41015 207.3
[M]- 473.41125 207.3
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.