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 226.3
[M+Na]+ 510.37917 225.2
[M-H]- 486.38267 229.5
[M+NH4]+ 505.42377 239.2
[M+K]+ 526.35311 212.9
[M+H-H2O]+ 470.38721 218.1
[M+HCOO]- 532.38815 221.4
[M+CH3COO]- 546.40380 227.9
[M+Na-2H]- 508.36462 218.5
[M]+ 487.38940 210.5
[M]- 487.39050 210.5
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