CID 42608213

Caesalpinin n

Structural Information

Molecular Formula
C23H32O6
SMILES
CC(=O)[C@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C
InChI
InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1
InChIKey
UOELDQSKHYIUSX-SXODYGAESA-N
Compound name
[(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

404.21988 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22716 194.2
[M+Na]+ 427.20910 200.6
[M-H]- 403.21260 197.2
[M+NH4]+ 422.25370 213.3
[M+K]+ 443.18304 198.1
[M+H-H2O]+ 387.21714 190.0
[M+HCOO]- 449.21808 200.0
[M+CH3COO]- 463.23373 222.8
[M+Na-2H]- 425.19455 194.2
[M]+ 404.21933 194.1
[M]- 404.22043 194.1
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.