CID 163069199

Methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e)-2,6,10,15,19,23-hexamethyl-23-[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Structural Information

Molecular Formula
C37H52O8
SMILES
C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)\C)/C=C/CC(C)(C)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C37H52O8/c1-26(17-11-19-28(3)21-13-23-30(5)35(42)43-8)15-9-10-16-27(2)18-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,22-14+,26-15+,27-16+,28-19+,29-20+,30-23+/t31-,32-,33+,34+,36+/m1/s1
InChIKey
BILOSXOBCMTGNB-WXJLVVLYSA-N
Compound name
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3662 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.37348 233.8
[M+Na]+ 647.35542 243.1
[M-H]- 623.35892 238.9
[M+NH4]+ 642.40002 242.4
[M+K]+ 663.32936 242.7
[M+H-H2O]+ 607.36346 234.4
[M+HCOO]- 669.36440 242.5
[M+CH3COO]- 683.38005 259.0
[M+Na-2H]- 645.34087 222.8
[M]+ 624.36565 231.5
[M]- 624.36675 231.5
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.