CID 171037901

Neodidymelliosides a

Structural Information

Molecular Formula
C51H96O13
SMILES
C/C(=C\CC/C(=C/CC/C(=C/CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC(C(C)(C)O)O)O)O)O)O)O
InChI
InChI=1S/C51H96O13/c1-37(19-12-21-39(3)24-35-63-45-44(56)43(55)42(54)40(36-52)64-45)18-11-20-38(2)22-13-25-47(6,58)26-14-27-48(7,59)28-15-29-49(8,60)30-16-31-50(9,61)32-17-33-51(10,62)34-23-41(53)46(4,5)57/h19-20,24,40-45,52-62H,11-18,21-23,25-36H2,1-10H3/b37-19+,38-20+,39-24+/t40-,41?,42-,43+,44+,45-,47?,48?,49?,50?,51?/m1/s1
InChIKey
LDRPOZPWSVFBHZ-MRHHDEGRSA-N
Compound name
(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.6851 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.69238 260.0
[M+Na]+ 939.67432 250.1
[M-H]- 915.67782 261.5
[M+NH4]+ 934.71892 257.3
[M+K]+ 955.64826 265.3
[M+H-H2O]+ 899.68236 242.2
[M+HCOO]- 961.68330 252.7
[M+CH3COO]- 975.69895 302.2
[M+Na-2H]- 937.65977 292.6
[M]+ 916.68455 265.7
[M]- 916.68565 265.7
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.