CID 177758671

Schembl31700942

Structural Information

Molecular Formula
C53H94O7
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C53H94O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h28,38-39,41-46,48-51,55-57H,7-27,29-37H2,1-6H3/t39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1
InChIKey
DLJHRKMHDAMNDM-NWUSARRGSA-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 icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

842.69995 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.70723 316.0
[M+Na]+ 865.68917 304.6
[M-H]- 841.69267 312.2
[M+NH4]+ 860.73377 312.7
[M+K]+ 881.66311 299.8
[M+H-H2O]+ 825.69721 307.2
[M+HCOO]- 887.69815 303.5
[M+CH3COO]- 901.71380 307.6
[M+Na-2H]- 863.67462 296.9
[M]+ 842.69940 316.1
[M]- 842.70050 316.1
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