CID 3037987

Dtxsid30955296

Structural Information

Molecular Formula
C27H31NO4
SMILES
C[C@@]12C[C@@H](CC34[C@@H]1[C@H]5CC67[C@H]3[C@H]([C@H](CC6C4N5C2)C(=C)[C@H]7O)O)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C27H31NO4/c1-13-16-8-17-22-27-10-15(32-24(31)14-6-4-3-5-7-14)9-25(2)12-28(22)18(20(25)27)11-26(17,23(13)30)21(27)19(16)29/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17?,18+,19-,20+,21+,22?,23+,25-,26?,27?/m0/s1
InChIKey
AHJYUWVTHMSHBB-GZSSNJQYSA-N
Compound name
[(3S,5R,11R,13R,16R,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2253 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.232576 178.5
[M+Na]+ 456.214518 178.1
[M-H]- 432.218024 176.3
[M+NH4]+ 451.259123 202.0
[M+K]+ 472.188458 170.2
[M+H-H2O]+ 416.222560 167.0
[M+HCOO]- 478.223501 171.9
[M+CH3COO]- 492.239151 182.3
[M+Na-2H]- 454.199966 177.3
[M]+ 433.22475142 178.8
[M]- 433.22584858 178.8
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.