CID 5283763

100634-18-2

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](C[C@@H](C[C@](C)(CO)O)O)[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/C27H44O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21-25,28-32H,2,5-6,9-16H2,1,3-4H3/b19-7+,20-8-/t17-,21-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKey
QDZSTMXTBPCCGE-CJJVECAQSA-N
Compound name
(2R,4S,6R)-6-[(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]-2-methylheptane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

448.31888 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 214.6
[M+Na]+ 471.30810 213.3
[M-H]- 447.31160 212.3
[M+NH4]+ 466.35270 224.8
[M+K]+ 487.28204 207.0
[M+H-H2O]+ 431.31614 210.8
[M+HCOO]- 493.31708 214.9
[M+CH3COO]- 507.33273 224.7
[M+Na-2H]- 469.29355 205.7
[M]+ 448.31833 204.4
[M]- 448.31943 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe