CID 6444674

Pantothenyl tri(farnesylacetate)

Structural Information

Molecular Formula
C60H97NO7
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC(=O)OCCCNC(=O)[C@@H](C(C)(C)COC(=O)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC(=O)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C
InChI
InChI=1S/C60H97NO7/c1-46(2)25-15-28-49(7)31-18-34-52(10)37-21-40-55(62)66-44-24-43-61-59(65)58(68-57(64)42-23-39-54(12)36-20-33-51(9)30-17-27-48(5)6)60(13,14)45-67-56(63)41-22-38-53(11)35-19-32-50(8)29-16-26-47(3)4/h25-27,31-33,37-39,58H,15-24,28-30,34-36,40-45H2,1-14H3,(H,61,65)/b49-31+,50-32+,51-33+,52-37+,53-38+,54-39+/t58-/m0/s1
InChIKey
CLLGPAWDWDMLAT-NAUDCCDRSA-N
Compound name
3-[[(2R)-3,3-dimethyl-2,4-bis[[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoyl]oxy]butanoyl]amino]propyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

943.7265 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.73378 303.9
[M+Na]+ 966.71572 317.2
[M-H]- 942.71922 312.4
[M+NH4]+ 961.76032 330.8
[M+K]+ 982.68966 329.5
[M+H-H2O]+ 926.72376 307.7
[M+HCOO]- 988.72470 280.9
[M+CH3COO]- 1002.7404 325.8
[M+Na-2H]- 964.70117 292.6
[M]+ 943.72595 308.8
[M]- 943.72705 308.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.