CID 171119322

Aspacoside a

Structural Information

Molecular Formula
C33H52O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5CC=C6C(=O)C)C)C)CO)O)O)O
InChI
InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h7,16-19,21-31,34,36-40H,5-6,8-14H2,1-4H3/t16-,17+,18-,19-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+/m0/s1
InChIKey
AVKUVMLBXQYCLR-SLRJVWJUSA-N
Compound name
1-[(3S,5R,8R,9S,10S,13S,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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

624.35095 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.35823 248.6
[M+Na]+ 647.34017 250.5
[M-H]- 623.34367 243.1
[M+NH4]+ 642.38477 248.7
[M+K]+ 663.31411 249.3
[M+H-H2O]+ 607.34821 240.7
[M+HCOO]- 669.34915 250.4
[M+CH3COO]- 683.36480 263.3
[M+Na-2H]- 645.32562 268.0
[M]+ 624.35040 251.5
[M]- 624.35150 251.5
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.