CID 171120497

Mactraxanthin 3-heptadecanoate 3'-palmitoleate

Structural Information

Molecular Formula
C73H120O8
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[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=C/[C@@]2([C@](C[C@H](CC2(C)C)OC(=O)CCCCCCC/C=C\CCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C73H120O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-67(75)81-65-57-69(9,10)73(79,71(12,77)59-65)55-53-63(6)49-43-47-61(4)45-41-40-44-60(3)46-42-48-62(5)52-54-72(78)68(7,8)56-64(58-70(72,11)76)80-66(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h24,26,40-49,52-55,64-65,76-79H,13-23,25,27-39,50-51,56-59H2,1-12H3/b26-24-,41-40+,46-42+,47-43+,54-52+,55-53+,60-44+,61-45+,62-48+,63-49+/t64-,65-,70+,71+,72+,73+/m0/s1
InChIKey
GKEYNLHCLHUKKE-RMBYOWBHSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-[(Z)-hexadec-9-enoyl]oxy-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,4-dihydroxy-3,5,5-trimethylcyclohexyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1124.8983 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.9056 334.3
[M+Na]+ 1147.8875 338.6
[M-H]- 1123.8910 329.8
[M+NH4]+ 1142.9321 343.7
[M+K]+ 1163.8615 349.9
[M+H-H2O]+ 1107.8956 332.4
[M+HCOO]- 1169.8965 327.9
[M+CH3COO]- 1183.9122 342.1
[M+Na-2H]- 1145.8730 313.5
[M]+ 1124.8978 334.0
[M]- 1124.8988 334.0
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.