CID 73386896

(1r,3s,4r,7r,8e,11s,12r)-4-hydroxy-12-[(z,2s)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde

Structural Information

Molecular Formula
C26H40O5
SMILES
C[C@@H](/C=C\C(C(C)(C)O)OC)[C@H]1CC[C@]2([C@H]1C/C=C(\[C@H]3[C@H](C2)[C@](CC3=O)(C)O)/C=O)C
InChI
InChI=1S/C26H40O5/c1-16(7-10-22(31-6)24(2,3)29)18-11-12-25(4)13-20-23(21(28)14-26(20,5)30)17(15-27)8-9-19(18)25/h7-8,10,15-16,18-20,22-23,29-30H,9,11-14H2,1-6H3/b10-7-,17-8-/t16-,18+,19-,20-,22?,23-,25+,26+/m0/s1
InChIKey
GIBPHPHOBXYRHB-XUVDCTPNSA-N
Compound name
(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-12-[(Z,2S)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.28757 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 212.2
[M+Na]+ 455.27679 215.5
[M-H]- 431.28029 212.7
[M+NH4]+ 450.32139 220.0
[M+K]+ 471.25073 213.8
[M+H-H2O]+ 415.28483 209.3
[M+HCOO]- 477.28577 214.8
[M+CH3COO]- 491.30142 241.5
[M+Na-2H]- 453.26224 204.8
[M]+ 432.28702 211.3
[M]- 432.28812 211.3
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.