CID 170325721

Schembl26642291

Structural Information

Molecular Formula
C49H82O7
SMILES
CCCCC/C=C\C/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/C49H82O7/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/h11-12,14-15,24,34-35,37-42,44-47,51-53H,7-10,13,16-23,25-33H2,1-6H3/b12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42-,44-,45+,46-,47-,48+,49-/m1/s1
InChIKey
FTLCGKWDAGBMQT-NRBIFWANSA-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 (7Z,10Z)-hexadeca-7,10-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

782.6061 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.61338 299.5
[M+Na]+ 805.59532 290.8
[M-H]- 781.59882 297.0
[M+NH4]+ 800.63992 298.8
[M+K]+ 821.56926 285.3
[M+H-H2O]+ 765.60336 291.5
[M+HCOO]- 827.60430 288.9
[M+CH3COO]- 841.61995 295.7
[M+Na-2H]- 803.58077 282.2
[M]+ 782.60555 297.1
[M]- 782.60665 297.1
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