CID 171120494

Mactraxanthin 3-gondoate 3'-palmitoleate

Structural Information

Molecular Formula
C76H124O8
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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/C76H124O8/c1-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-54-70(78)84-68-60-72(9,10)76(82,74(12,80)62-68)58-56-66(6)52-46-50-64(4)48-44-43-47-63(3)49-45-51-65(5)55-57-75(81)71(7,8)59-67(61-73(75,11)79)83-69(77)53-41-39-37-35-33-31-26-24-22-20-18-16-14-2/h24,26-28,43-52,55-58,67-68,79-82H,13-23,25,29-42,53-54,59-62H2,1-12H3/b26-24-,28-27-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75+,76+/m0/s1
InChIKey
WELRORLXFQCYJZ-HFFVNCCKSA-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] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1164.9296 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1165.9369 339.6
[M+Na]+ 1187.9188 344.0
[M-H]- 1163.9223 334.9
[M+NH4]+ 1182.9634 349.3
[M+K]+ 1203.8928 356.0
[M+H-H2O]+ 1147.9269 337.5
[M+HCOO]- 1209.9278 333.0
[M+CH3COO]- 1223.9435 347.8
[M+Na-2H]- 1185.9043 318.4
[M]+ 1164.9291 339.8
[M]- 1164.9301 339.8
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.