CID 168265088

Usambariphane g

Structural Information

Molecular Formula
C41H49NO13
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)O)(C)OC(=O)C3=CN=CC=C3)O)OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
InChI
InChI=1S/C41H49NO13/c1-22(2)36(47)54-31-24(4)30(53-37(48)27-14-11-10-12-15-27)29-34(46)40(9,55-38(49)28-16-13-19-42-20-28)21-41(29,50)33(45)23(3)17-18-39(7,8)35(52-26(6)44)32(31)51-25(5)43/h10-20,22-23,29-32,34-35,46,50H,4,21H2,1-3,5-9H3/b18-17+/t23-,29-,30-,31-,32+,34+,35+,40+,41+/m0/s1
InChIKey
HNKLFDPSAKJNLV-YPJYQUKNSA-N
Compound name
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10-diacetyloxy-13-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.3204 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.32768 258.9
[M+Na]+ 786.30962 266.6
[M-H]- 762.31312 262.0
[M+NH4]+ 781.35422 261.4
[M+K]+ 802.28356 243.5
[M+H-H2O]+ 746.31766 234.5
[M+HCOO]- 808.31860 262.8
[M+CH3COO]- 822.33425 282.6
[M+Na-2H]- 784.29507 276.0
[M]+ 763.31985 278.1
[M]- 763.32095 278.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.