CID 10550597

2-[(1r,2r,5r)-2-[(1as,4as,7s,8ar)-7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1ah-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2r)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@H]([C@]1(C)CC=O)C2=C[C@H]3[C@@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O
InChI
InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1
InChIKey
HWTUUAJZGNFIHU-AUZHTAODSA-N
Compound name
2-[(1R,2R,5R)-2-[(1aS,4aS,7S,8aR)-7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 201.4
[M+Na]+ 453.29754 206.6
[M-H]- 429.30104 208.2
[M+NH4]+ 448.34214 213.9
[M+K]+ 469.27148 204.2
[M+H-H2O]+ 413.30558 197.6
[M+HCOO]- 475.30652 208.5
[M+CH3COO]- 489.32217 232.3
[M+Na-2H]- 451.28299 198.3
[M]+ 430.30777 205.4
[M]- 430.30887 205.4
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

No patent data available for this compound.