CID 493715

(6r,9r,12s,15s,18r,21r)-15-tert-butyl-18-isobutyl-6-(2-methylallyl)-9-(3-methylbut-3-enyl)-4,7,10,13,16,19-hexamethylene-21-(2-methyl-1-methylene-allyl)-12-(o-tolylmethyl)pentacosanoic acid

Structural Information

Molecular Formula
C61H94O2
SMILES
CCCC[C@H](CC(=C)[C@H](CC(C)C)CC(=C)[C@@H](CC(=C)[C@H](CC1=CC=CC=C1C)CC(=C)[C@H](CCC(=C)C)CC(=C)[C@H](CC(=C)C)CC(=C)CCC(=O)O)C(C)(C)C)C(=C)C(=C)C
InChI
InChI=1S/C61H94O2/c1-21-22-26-55(52(17)44(8)9)36-49(14)57(33-43(6)7)38-51(16)59(61(18,19)20)39-50(15)58(40-53-27-24-23-25-46(53)11)37-47(12)54(30-28-41(2)3)35-48(13)56(32-42(4)5)34-45(10)29-31-60(62)63/h23-25,27,43,54-59H,2,4,8,10,12-17,21-22,26,28-40H2,1,3,5-7,9,11,18-20H3,(H,62,63)/t54-,55-,56-,57-,58+,59-/m1/s1
InChIKey
CMHOIMFVHJSJFP-YAXHSANRSA-N
Compound name
(6R,9R,12S,15S,18R,21R)-15-tert-butyl-21-(3-methylbuta-1,3-dien-2-yl)-9-(3-methylbut-3-enyl)-4,7,10,13,16,19-hexamethylidene-12-[(2-methylphenyl)methyl]-6-(2-methylprop-2-enyl)-18-(2-methylpropyl)pentacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.7254 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.73268 259.6
[M+Na]+ 881.71462 275.5
[M-H]- 857.71812 266.7
[M+NH4]+ 876.75922 286.6
[M+K]+ 897.68856 290.1
[M+H-H2O]+ 841.72266 266.3
[M+HCOO]- 903.72360 232.3
[M+CH3COO]- 917.73925 321.0
[M+Na-2H]- 879.70007 254.9
[M]+ 858.72485 264.4
[M]- 858.72595 264.4
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.