CID 171118821

1-oleoyl-2-dihydrosterculoyl-3-o-alpha-d-galactopyranosyl-(1->2)-alpha-d-glucosyl-sn-glycerol

Structural Information

Molecular Formula
C52H94O15
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC(=O)CCCCCCCC3CC3CCCCCCCC
InChI
InChI=1S/C52H94O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-43(55)62-36-40(64-44(56)32-28-24-20-22-26-30-39-33-38(39)29-25-21-10-8-6-4-2)37-63-52-50(48(60)46(58)42(35-54)66-52)67-51-49(61)47(59)45(57)41(34-53)65-51/h14-15,38-42,45-54,57-61H,3-13,16-37H2,1-2H3/b15-14-/t38?,39?,40-,41-,42-,45+,46-,47+,48+,49-,50-,51-,52+/m1/s1
InChIKey
MHLLXJRWJJFHKF-DCCWOIOJSA-N
Compound name
[(2S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[8-(2-octylcyclopropyl)octanoyloxy]propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.6593 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.66658 285.4
[M+Na]+ 981.64852 312.0
[M-H]- 957.65202 306.7
[M+NH4]+ 976.69312 313.7
[M+K]+ 997.62246 279.0
[M+H-H2O]+ 941.65656 271.3
[M+HCOO]- 1003.6575 322.6
[M+CH3COO]- 1017.6732 315.4
[M+Na-2H]- 979.63397 312.3
[M]+ 958.65875 288.5
[M]- 958.65985 288.5
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.