CID 16061214

Pectenolone

Structural Information

Molecular Formula
C40H52O3
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
InChIKey
ANEICJWUPVGZBQ-HEBVJZCOSA-N
Compound name
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

327
Patents

580.39166 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 243.0
[M+Na]+ 603.38088 248.3
[M-H]- 579.38438 243.3
[M+NH4]+ 598.42548 249.5
[M+K]+ 619.35482 234.8
[M+H-H2O]+ 563.38892 232.7
[M+HCOO]- 625.38986 244.7
[M+CH3COO]- 639.40551 258.2
[M+Na-2H]- 601.36633 228.4
[M]+ 580.39111 234.8
[M]- 580.39221 234.8
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