CID 171120496

Mactraxanthin 3-heptadecanoate 3'-palmitate

Structural Information

Molecular Formula
C73H122O8
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)CCCCCCCCCCCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C73H122O8/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/h40-49,52-55,64-65,76-79H,13-39,50-51,56-59H2,1-12H3/b41-40+,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
KVAIYIXARUNJIP-SDQJLGNSSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-hexadecanoyloxy-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

1126.914 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.9213 336.0
[M+Na]+ 1149.9032 339.6
[M-H]- 1125.9067 330.7
[M+NH4]+ 1144.9478 345.0
[M+K]+ 1165.8772 351.4
[M+H-H2O]+ 1109.9113 333.9
[M+HCOO]- 1171.9122 328.7
[M+CH3COO]- 1185.9279 342.8
[M+Na-2H]- 1147.8887 314.6
[M]+ 1126.9135 335.8
[M]- 1126.9145 335.8
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.