CID 171119324

Aspacoside c

Structural Information

Molecular Formula
C32H50O11
SMILES
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)O)O)C)C
InChI
InChI=1S/C32H50O11/c1-15(34)19-6-7-20-18-5-4-16-12-17(8-10-31(16,2)21(18)9-11-32(19,20)3)41-30-27(39)25(37)28(23(13-33)42-30)43-29-26(38)24(36)22(35)14-40-29/h6,16-18,20-30,33,35-39H,4-5,7-14H2,1-3H3/t16-,17+,18+,20+,21+,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32-/m1/s1
InChIKey
JOBHPQGGRHLPEW-HSKWOOTGSA-N
Compound name
1-[(3S,5R,8R,9S,10S,13S,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.3353 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.34258 241.8
[M+Na]+ 633.32452 239.5
[M-H]- 609.32802 243.5
[M+NH4]+ 628.36912 245.1
[M+K]+ 649.29846 240.2
[M+H-H2O]+ 593.33256 235.8
[M+HCOO]- 655.33350 231.0
[M+CH3COO]- 669.34915 259.0
[M+Na-2H]- 631.30997 264.8
[M]+ 610.33475 248.4
[M]- 610.33585 248.4
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

No patent data available for this compound.