CID 171119325

Aspacoside d

Structural Information

Molecular Formula
C38H60O16
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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C
InChI
InChI=1S/C38H60O16/c1-16(41)20-6-7-21-19-5-4-17-12-18(8-10-37(17,2)22(19)9-11-38(20,21)3)50-36-33(54-35-30(47)28(45)27(44)24(13-39)51-35)31(48)32(25(14-40)52-36)53-34-29(46)26(43)23(42)15-49-34/h6,17-19,21-36,39-40,42-48H,4-5,7-15H2,1-3H3/t17-,18+,19+,21+,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37+,38-/m1/s1
InChIKey
ANHNEGQWOWTRJZ-WRXPPOFCSA-N
Compound name
1-[(3S,5R,8R,9S,10S,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

772.3881 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.39538 270.7
[M+Na]+ 795.37732 271.0
[M-H]- 771.38082 264.9
[M+NH4]+ 790.42192 270.4
[M+K]+ 811.35126 272.1
[M+H-H2O]+ 755.38536 263.2
[M+HCOO]- 817.38630 271.7
[M+CH3COO]- 831.40195 274.9
[M+Na-2H]- 793.36277 291.9
[M]+ 772.38755 272.2
[M]- 772.38865 272.2
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.