CID 91809626

4420-66-0

Structural Information

Molecular Formula
C34H50O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC)O
InChI
InChI=1S/C34H50O11/c1-17-28(38)29(40-6)30(44-19(3)36)31(42-17)45-22-9-11-32(4)21(14-22)7-8-24-23(32)10-12-33(5)27(20-13-26(37)41-16-20)25(43-18(2)35)15-34(24,33)39/h13,17,21-25,27-31,38-39H,7-12,14-16H2,1-6H3/t17-,21+,22-,23-,24+,25-,27-,28-,29+,30+,31-,32-,33+,34-/m0/s1
InChIKey
QORPSFATKFHVRW-BCPBEFASSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.3353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34258 241.9
[M+Na]+ 657.32452 241.9
[M-H]- 633.32802 249.0
[M+NH4]+ 652.36912 250.6
[M+K]+ 673.29846 243.4
[M+H-H2O]+ 617.33256 238.1
[M+HCOO]- 679.33350 238.1
[M+CH3COO]- 693.34915 266.1
[M+Na-2H]- 655.30997 234.4
[M]+ 634.33475 241.8
[M]- 634.33585 241.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.