CID 171120981

Pharaonoid b

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@@H]1C=CCC(=O)O[C@@H]1C[C@@H]2C[C@@H](C[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O
InChI
InChI=1S/C27H44O3/c1-17(2)18(3)10-11-19(4)23-12-13-24-21(14-22(28)16-27(23,24)6)15-25-20(5)8-7-9-26(29)30-25/h7-8,10-11,17-25,28H,9,12-16H2,1-6H3/b11-10+/t18-,19+,20+,21-,22-,23+,24-,25+,27+/m0/s1
InChIKey
OPBVUSVOLHTXQR-YJVRRAAHSA-N
Compound name
(2R,3R)-2-[[(1R,3aS,4S,6S,7aS)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3-methyl-3,6-dihydro-2H-oxepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 203.7
[M+Na]+ 439.31826 203.6
[M-H]- 415.32176 209.4
[M+NH4]+ 434.36286 216.1
[M+K]+ 455.29220 203.2
[M+H-H2O]+ 399.32630 198.8
[M+HCOO]- 461.32724 210.9
[M+CH3COO]- 475.34289 229.1
[M+Na-2H]- 437.30371 195.0
[M]+ 416.32849 197.2
[M]- 416.32959 197.2
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.