CID 9547342

126860-83-1

Structural Information

Molecular Formula
C27H38O3
SMILES
C[C@H](/C=C/C(=O)C1CC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H38O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-24,26,28,30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,26+,27-/m1/s1
InChIKey
KKDBQSPKXAUHPH-NRCQPIEOSA-N
Compound name
(E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.2821 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28938 198.0
[M+Na]+ 433.27132 200.6
[M-H]- 409.27482 203.7
[M+NH4]+ 428.31592 207.1
[M+K]+ 449.24526 192.8
[M+H-H2O]+ 393.27936 193.0
[M+HCOO]- 455.28030 204.7
[M+CH3COO]- 469.29595 224.1
[M+Na-2H]- 431.25677 189.2
[M]+ 410.28155 191.0
[M]- 410.28265 191.0
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

patents stripe