CID 49769051

D-digitoxoside

Structural Information

Molecular Formula
C39H63NO8
SMILES
C[C@@H]1[C@H]([C@H](CC(O1)N(CC(=O)O[C@H]2CC[C@@]3(C4CCC5C6[C@@H](CC[C@@]6(CC[C@]5([C@@]4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)OC)O)O
InChI
InChI=1S/C39H63NO8/c1-22(2)24-12-17-39(34(44)45)19-18-37(7)25(32(24)39)10-11-28-36(6)15-14-29(35(4,5)27(36)13-16-38(28,37)8)48-31(42)21-40(46-9)30-20-26(41)33(43)23(3)47-30/h23-30,32-33,41,43H,1,10-21H2,2-9H3,(H,44,45)/t23-,24+,25?,26+,27?,28?,29+,30?,32?,33-,36+,37-,38-,39+/m1/s1
InChIKey
CQSRTKVJWPBOLR-ZMJHFTADSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-methoxyamino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

673.4554 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.46268 252.4
[M+Na]+ 696.44462 250.6
[M-H]- 672.44812 253.4
[M+NH4]+ 691.48922 263.2
[M+K]+ 712.41856 250.2
[M+H-H2O]+ 656.45266 246.7
[M+HCOO]- 718.45360 242.1
[M+CH3COO]- 732.46925 279.4
[M+Na-2H]- 694.43007 245.1
[M]+ 673.45485 246.8
[M]- 673.45595 246.8
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

patents stripe