CID 102427360

Hydroxychlorobactene glucoside laurate

Structural Information

Molecular Formula
C58H86O7
SMILES
CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C=CC(=C2C)C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1
InChIKey
NXEFUAFHBLRHFO-WHXPNOMKSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

894.6373 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.64458 284.2
[M+Na]+ 917.62652 293.8
[M-H]- 893.63002 284.4
[M+NH4]+ 912.67112 295.1
[M+K]+ 933.60046 299.1
[M+H-H2O]+ 877.63456 285.4
[M+HCOO]- 939.63550 292.7
[M+CH3COO]- 953.65115 316.6
[M+Na-2H]- 915.61197 268.6
[M]+ 894.63675 284.3
[M]- 894.63785 284.3
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

No patent data available for this compound.