CID 129627353

1190105-67-9

Structural Information

Molecular Formula
C32H49N2O4
SMILES
CC(=O)O[C@H]1[C@H](C[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@H]4[C@@]3(C=C(C(=O)C4)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
InChI
InChI=1S/C32H49N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,21,23-26,28,30H,1,6-20H2,2-4H3/q+1/t23-,24-,25-,26-,28+,30+,31+,32+/m1/s1
InChIKey
QFPBHOJKCUAMIE-FLUFYDMYSA-N
Compound name
[(5R,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-3-oxo-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.36926 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.37654 233.7
[M+Na]+ 548.35848 233.3
[M-H]- 524.36198 239.5
[M+NH4]+ 543.40308 246.0
[M+K]+ 564.33242 222.2
[M+H-H2O]+ 508.36652 225.0
[M+HCOO]- 570.36746 231.9
[M+CH3COO]- 584.38311 239.3
[M+Na-2H]- 546.34393 225.9
[M]+ 525.36871 222.4
[M]- 525.36981 222.4
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.