CID 3067812

82033-15-6

Structural Information

Molecular Formula
C31H56N2O4
SMILES
C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)[N+](C)(C)C)C)COC(=O)C)[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C31H56N2O4/c1-20(37-22(3)35)29-28(33(8,9)10)18-27-25-12-11-23-17-24(32(5,6)7)13-15-30(23,4)26(25)14-16-31(27,29)19-36-21(2)34/h20,23-29H,11-19H2,1-10H3/q+2/t20-,23-,24-,25+,26-,27-,28+,29-,30-,31+/m0/s1
InChIKey
RBZYDKOZAIKFEY-HEKJNYBCSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,16R,17R)-17-[(1S)-1-acetyloxyethyl]-13-(acetyloxymethyl)-10-methyl-3-(trimethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.424 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.43128 219.9
[M+Na]+ 543.41322 226.4
[M+NH4]+ 538.45782 230.8
[M+K]+ 559.38716 221.8
[M-H]- 519.41672 224.0
[M+Na-2H]- 541.39867 221.4
[M]+ 520.42345 222.7
[M]- 520.42455 222.7
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.