CID 171120508

Mactraxanthin 3-palmitoleate 3'-palmitate

Structural Information

Molecular Formula
C72H118O8
SMILES
CCCCCCCCCCCCCCCC(=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/C72H118O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-65(73)79-63-55-67(7,8)71(77,69(11,75)57-63)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-72(78)68(9,10)56-64(58-70(72,12)76)80-66(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h23,25,39-48,51-54,63-64,75-78H,13-22,24,26-38,49-50,55-58H2,1-12H3/b25-23-,40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t63-,64-,69+,70+,71+,72+/m0/s1
InChIKey
PQRUEOONAXNJCL-HOKFBUGHSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1110.8827 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.8900 332.0
[M+Na]+ 1133.8719 336.4
[M-H]- 1109.8754 327.8
[M+NH4]+ 1128.9165 341.3
[M+K]+ 1149.8459 347.4
[M+H-H2O]+ 1093.8800 330.1
[M+HCOO]- 1155.8809 325.9
[M+CH3COO]- 1169.8966 339.9
[M+Na-2H]- 1131.8574 311.4
[M]+ 1110.8822 331.4
[M]- 1110.8832 331.4
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.