CID 170325853

Schembl26642777

Structural Information

Molecular Formula
C55H96O7
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O
InChI
InChI=1S/C55H96O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h14-15,30,40-41,43-48,50-53,57-59H,7-13,16-29,31-39H2,1-6H3/b15-14-/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1
InChIKey
OWEPGXIQRKLGHT-WNANAYTPSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

868.7156 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.72288 322.0
[M+Na]+ 891.70482 310.1
[M-H]- 867.70832 317.8
[M+NH4]+ 886.74942 317.5
[M+K]+ 907.67876 304.4
[M+H-H2O]+ 851.71286 313.0
[M+HCOO]- 913.71380 309.1
[M+CH3COO]- 927.72945 311.8
[M+Na-2H]- 889.69027 302.1
[M]+ 868.71505 321.9
[M]- 868.71615 321.9
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

patents stripe