CID 9547280

1,23-dtnv-d3

Structural Information

Molecular Formula
C23H36O3
SMILES
C[C@H](CCO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1
InChIKey
QKSLGXKBRJBRQD-NKLFQLIUSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-hydroxybutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

360.26645 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 193.7
[M+Na]+ 383.25567 195.4
[M-H]- 359.25917 194.9
[M+NH4]+ 378.30027 209.2
[M+K]+ 399.22961 188.3
[M+H-H2O]+ 343.26371 188.6
[M+HCOO]- 405.26465 200.7
[M+CH3COO]- 419.28030 211.0
[M+Na-2H]- 381.24112 186.2
[M]+ 360.26590 183.5
[M]- 360.26700 183.5
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.