CID 56928085

Staphyloxanthin

Structural Information

Molecular Formula
C51H78O8
SMILES
CCC(C)CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1
InChIKey
PDOUICUKTQRPHO-MENSNCDRSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(12-methyltetradecanoyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

85
References

249
Patents

818.56964 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.57692 281.1
[M+Na]+ 841.55886 291.4
[M-H]- 817.56236 284.1
[M+NH4]+ 836.60346 295.2
[M+K]+ 857.53280 296.3
[M+H-H2O]+ 801.56690 285.0
[M+HCOO]- 863.56784 278.7
[M+CH3COO]- 877.58349 299.5
[M+Na-2H]- 839.54431 267.2
[M]+ 818.56909 280.0
[M]- 818.57019 280.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe