CID 466459

19,20-diacetyl-15-(1-nitroethane)-puupehenol

Structural Information

Molecular Formula
C27H37NO7
SMILES
CC([C@H]1[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(OC4=CC(=C(C=C14)OC(=O)C)OC(=O)C)C)(C)C)C)[N+](=O)[O-]
InChI
InChI=1S/C27H37NO7/c1-15(28(31)32)23-18-13-20(33-16(2)29)21(34-17(3)30)14-19(18)35-27(7)12-9-22-25(4,5)10-8-11-26(22,6)24(23)27/h13-15,22-24H,8-12H2,1-7H3/t15?,22-,23+,24+,26-,27-/m0/s1
InChIKey
SCNCJOWEUPAQBX-SVSZUXBMSA-N
Compound name
[(4aS,6aS,12S,12aR,12bS)-9-acetyloxy-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-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

487.257 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.26428 212.6
[M+Na]+ 510.24622 215.2
[M-H]- 486.24972 216.5
[M+NH4]+ 505.29082 226.0
[M+K]+ 526.22016 211.3
[M+H-H2O]+ 470.25426 209.7
[M+HCOO]- 532.25520 218.7
[M+CH3COO]- 546.27085 238.0
[M+Na-2H]- 508.23167 215.0
[M]+ 487.25645 212.8
[M]- 487.25755 212.8
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.