CID 21767959

[(1s,3as,3br,5as,6s,8ar,8bs,10ar)-8a,10a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol

Structural Information

Molecular Formula
C27H46O
SMILES
C[C@H](CCCC(C)C)[C@H]1C=C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]4CO)C)C
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h11-12,18-25,28H,6-10,13-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1
InChIKey
DYIGMTKZUCRJAL-PHKHAJRTSA-N
Compound name
[(1S,3aS,3bR,5aS,6S,8aR,8bS,10aR)-8a,10a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.35486 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.36214 207.7
[M+Na]+ 409.34408 209.7
[M-H]- 385.34758 209.7
[M+NH4]+ 404.38868 229.1
[M+K]+ 425.31802 202.7
[M+H-H2O]+ 369.35212 202.3
[M+HCOO]- 431.35306 214.3
[M+CH3COO]- 445.36871 224.8
[M+Na-2H]- 407.32953 200.0
[M]+ 386.35431 202.8
[M]- 386.35541 202.8
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.