CID 170325671

Schembl26642070

Structural Information

Molecular Formula
C49H84O7
SMILES
CCCCCCCC/C=C\CCCCCC(=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/C49H84O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h14-15,24,34-35,37-42,44-47,51-53H,7-13,16-23,25-33H2,1-6H3/b15-14-/t35-,37+,38+,39-,40+,41+,42-,44-,45+,46-,47-,48+,49-/m1/s1
InChIKey
WNSSCKAEMWSMEG-QNKWQZDPSA-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)-hexadec-7-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

784.6217 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.62898 300.6
[M+Na]+ 807.61092 291.5
[M-H]- 783.61442 297.9
[M+NH4]+ 802.65552 299.8
[M+K]+ 823.58486 286.5
[M+H-H2O]+ 767.61896 292.4
[M+HCOO]- 829.61990 289.8
[M+CH3COO]- 843.63555 296.5
[M+Na-2H]- 805.59637 283.2
[M]+ 784.62115 298.9
[M]- 784.62225 298.9
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