CID 466460

Zdpswzafpiltce-mjepvukqsa-

Structural Information

Molecular Formula
C26H35NO7
SMILES
CC(=O)OC1=C(C=C2C(=C1)[C@H]([C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(O2)C)(C)C)C)C[N+](=O)[O-])OC(=O)C
InChI
InChI=1S/C26H35NO7/c1-15(28)32-20-12-17-18(14-27(30)31)23-25(5)10-7-9-24(3,4)22(25)8-11-26(23,6)34-19(17)13-21(20)33-16(2)29/h12-13,18,22-23H,7-11,14H2,1-6H3/t18-,22+,23-,25+,26+/m1/s1
InChIKey
ZDPSWZAFPILTCE-MJEPVUKQSA-N
Compound name
[(4aS,6aS,12S,12aR,12bS)-9-acetyloxy-4,4,6a,12b-tetramethyl-12-(nitromethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.24136 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.24864 209.4
[M+Na]+ 496.23058 212.8
[M-H]- 472.23408 213.7
[M+NH4]+ 491.27518 223.6
[M+K]+ 512.20452 208.4
[M+H-H2O]+ 456.23862 206.2
[M+HCOO]- 518.23956 216.9
[M+CH3COO]- 532.25521 234.3
[M+Na-2H]- 494.21603 213.3
[M]+ 473.24081 209.9
[M]- 473.24191 209.9
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.