CID 72941522

Des(1-methylpiperidinium)-17-oxo vecuronium

Structural Information

Molecular Formula
C26H41NO3
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(C[C@@H]1N5CCCCC5)C)C
InChI
InChI=1S/C26H41NO3/c1-17(28)30-23-15-18-7-8-19-20-9-10-24(29)25(20,2)12-11-21(19)26(18,3)16-22(23)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/t18-,19-,20-,21-,22-,23-,25-,26-/m0/s1
InChIKey
UXBLBBBSJGPRGX-SSHVMUOYSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-2-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.30865 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.31593 207.5
[M+Na]+ 438.29787 208.0
[M-H]- 414.30137 211.2
[M+NH4]+ 433.34247 224.1
[M+K]+ 454.27181 202.5
[M+H-H2O]+ 398.30591 197.7
[M+HCOO]- 460.30685 209.4
[M+CH3COO]- 474.32250 212.2
[M+Na-2H]- 436.28332 201.1
[M]+ 415.30810 196.4
[M]- 415.30920 196.4
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.