CID 102117088

(2z,4e,6e,8e,10e,12e,14e,16e,18e)-3-hydroxy-1-[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Structural Information

Molecular Formula
C40H52O3
SMILES
CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C)C)C
InChI
InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,37-25-/t36-,40-/m0/s1
InChIKey
JCNLLLQYNIILBJ-VVBHNDABSA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.39166 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 243.1
[M+Na]+ 603.38088 243.9
[M-H]- 579.38438 244.3
[M+NH4]+ 598.42548 251.5
[M+K]+ 619.35482 233.6
[M+H-H2O]+ 563.38892 238.9
[M+HCOO]- 625.38986 250.4
[M+CH3COO]- 639.40551 257.3
[M+Na-2H]- 601.36633 227.0
[M]+ 580.39111 241.4
[M]- 580.39221 241.4
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.