CID 171119329

Asparacemosone c

Structural Information

Molecular Formula
C27H38O5
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O)C)OC1
InChI
InChI=1S/C27H38O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-21,23,30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1
InChIKey
PACPOYSVECHBQW-WWIOUMQDSA-N
Compound name
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2719 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.27918 205.4
[M+Na]+ 465.26112 211.9
[M-H]- 441.26462 212.0
[M+NH4]+ 460.30572 226.6
[M+K]+ 481.23506 206.9
[M+H-H2O]+ 425.26916 198.8
[M+HCOO]- 487.27010 206.5
[M+CH3COO]- 501.28575 212.5
[M+Na-2H]- 463.24657 202.9
[M]+ 442.27135 199.9
[M]- 442.27245 199.9
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.