CID 182557

119302-86-2

Structural Information

Molecular Formula
C30H51N2O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)[N+]4(CCCC4)CC=C)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)C
InChI
InChI=1S/C30H51N2O3/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34/h4,21-28,33-34H,1,5-20H2,2-3H3/q+1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
IHSGDUHUXOPCHC-GUGJMVMRSA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-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

1
References

11
Patents

487.38995 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.39723 224.5
[M+Na]+ 510.37917 231.4
[M+NH4]+ 505.42377 236.8
[M+K]+ 526.35311 223.1
[M-H]- 486.38267 230.5
[M+Na-2H]- 508.36462 224.6
[M]+ 487.38940 227.6
[M]- 487.39050 227.6
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

patents stripe