CID 171120498

Mactraxanthin 3-linoleate 3'-(9e-hexadecenoate)

Structural Information

Molecular Formula
C74H118O8
SMILES
CCCCCC/C=C/CCCCCCCC(=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\C/C=C\CCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C74H118O8/c1-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-52-68(76)82-66-58-70(9,10)74(80,72(12,78)60-66)56-54-64(6)50-44-48-62(4)46-42-41-45-61(3)47-43-49-63(5)53-55-73(79)69(7,8)57-65(59-71(73,11)77)81-67(75)51-39-37-35-33-31-29-26-24-22-20-18-16-14-2/h21,23-24,26-28,41-50,53-56,65-66,77-80H,13-20,22,25,29-40,51-52,57-60H2,1-12H3/b23-21-,26-24+,28-27-,42-41+,47-43+,48-44+,55-53+,56-54+,61-45+,62-46+,63-49+,64-50+/t65-,66-,71+,72+,73+,74+/m0/s1
InChIKey
MRJAMHHIHSFZSB-YQAVQPQCSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-[(E)-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] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1134.8827 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.8900 333.6
[M+Na]+ 1157.8719 338.8
[M-H]- 1133.8754 330.3
[M+NH4]+ 1152.9165 343.6
[M+K]+ 1173.8459 349.7
[M+H-H2O]+ 1117.8800 331.7
[M+HCOO]- 1179.8809 328.5
[M+CH3COO]- 1193.8966 342.8
[M+Na-2H]- 1155.8574 313.4
[M]+ 1134.8822 333.1
[M]- 1134.8832 333.1
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.