CID 170325613

Schembl26641872

Structural Information

Molecular Formula
C51H86O7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C51H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h11-12,14-15,26,36-37,39-44,46-49,53-55H,7-10,13,16-25,27-35H2,1-6H3/b12-11-,15-14-/t37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
InChIKey
JALRWYVGDVPEFZ-ZAUFQGEBSA-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 (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

810.6373 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.64458 306.8
[M+Na]+ 833.62652 297.1
[M-H]- 809.63002 303.7
[M+NH4]+ 828.67112 304.9
[M+K]+ 849.60046 291.4
[M+H-H2O]+ 793.63456 298.5
[M+HCOO]- 855.63550 295.5
[M+CH3COO]- 869.65115 300.8
[M+Na-2H]- 831.61197 288.6
[M]+ 810.63675 304.9
[M]- 810.63785 304.9
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