CID 11227325

Chembl499737

Structural Information

Molecular Formula
C40H54O5
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(=O)/C=C\2/[C@](C[C@H](CC2(C)C)O)(C)O)/C)/CO
InChI
InChI=1S/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+/t33-,34+,40-/m1/s1
InChIKey
FLFJZZNKVVNCFQ-YBZZSZPVSA-N
Compound name
(1E,3E,5E,7E,9E,11E,13E,15Z)-1-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-16-(hydroxymethyl)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3971 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.40438 250.5
[M+Na]+ 637.38632 254.2
[M-H]- 613.38982 248.1
[M+NH4]+ 632.43092 256.0
[M+K]+ 653.36026 241.8
[M+H-H2O]+ 597.39436 242.5
[M+HCOO]- 659.39530 247.9
[M+CH3COO]- 673.41095 257.9
[M+Na-2H]- 635.37177 236.1
[M]+ 614.39655 240.4
[M]- 614.39765 240.4
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.