CID 3039416

50588-06-2

Structural Information

Molecular Formula
C29H52N2O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC([C@H]2O)[N+]4(CCOCC4)C)CC[C@@H]5[C@@]3(CC([C@H](C5)O)[N+]6(CCOCC6)C)C
InChI
InChI=1S/C29H52N2O4/c1-28-8-7-22-21(23(28)18-24(27(28)33)30(3)9-13-34-14-10-30)6-5-20-17-26(32)25(19-29(20,22)2)31(4)11-15-35-16-12-31/h20-27,32-33H,5-19H2,1-4H3/q+2/t20-,21+,22-,23-,24?,25?,26-,27+,28-,29-/m0/s1
InChIKey
IAQZZRVLQHFHTI-AWXSJLOFSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,16-bis(4-methylmorpholin-4-ium-4-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

0
References

0
Patents

492.3927 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.39998 223.2
[M+Na]+ 515.38192 222.1
[M-H]- 491.38542 226.8
[M+NH4]+ 510.42652 234.2
[M+K]+ 531.35586 207.8
[M+H-H2O]+ 475.38996 215.3
[M+HCOO]- 537.39090 215.0
[M+CH3COO]- 551.40655 223.6
[M+Na-2H]- 513.36737 221.9
[M]+ 492.39215 207.0
[M]- 492.39325 207.0
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.