CID 3072457

142575-14-2

Structural Information

Molecular Formula
C28H48N2O
SMILES
CC[N+](C)(CC)CCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4[N+](C)(C)C)C
InChI
InChI=1S/C28H48N2O/c1-8-30(7,9-2)18-19-31-22-11-13-23-21(20-22)10-12-25-24(23)16-17-28(3)26(25)14-15-27(28)29(4,5)6/h11,13,20,24-27H,8-10,12,14-19H2,1-7H3/q+2/t24-,25-,26+,27+,28+/m1/s1
InChIKey
FOSDQRMUWFGWJY-MASCHLQQSA-N
Compound name
diethyl-methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.37668 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38396 208.8
[M+Na]+ 451.36590 210.0
[M-H]- 427.36940 214.8
[M+NH4]+ 446.41050 225.7
[M+K]+ 467.33984 194.8
[M+H-H2O]+ 411.37394 206.3
[M+HCOO]- 473.37488 219.9
[M+CH3COO]- 487.39053 231.2
[M+Na-2H]- 449.35135 215.5
[M]+ 428.37613 205.6
[M]- 428.37723 205.6
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.