CID 475688

Haplosamates a

Structural Information

Molecular Formula
C29H51NO11S2
SMILES
C[C@@H]1CC(OC2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2OS(=O)(=O)NC)[C@H]([C@H]([C@@H]5[C@@]4(CC[C@H]([C@@H]5O)OS(=O)(=O)O)C)O)O)C)[C@@H](C)C(C)C
InChI
InChI=1S/C29H51NO11S2/c1-13(2)15(4)18-12-14(3)20-26(39-18)27(41-42(34,35)30-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(40-43(36,37)38)23(31)22(28)25(33)24(19)32/h13-27,30-33H,8-12H2,1-7H3,(H,36,37,38)/t14-,15+,16+,17-,18?,19-,20+,21-,22-,23+,24-,25+,26?,27?,28-,29-/m1/s1
InChIKey
LHBAFQURKXEAHO-PRYMHIKLSA-N
Compound name
[(1R,2S,8R,9R,10R,13S,14R,17R,18R,19S,20S,21R)-18,20,21-trihydroxy-8,10,14-trimethyl-6-[(2S)-3-methylbutan-2-yl]-3-(methylsulfamoyloxy)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.29034 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.29762 233.4
[M+Na]+ 676.27956 239.3
[M-H]- 652.28306 231.4
[M+NH4]+ 671.32416 235.9
[M+K]+ 692.25350 233.8
[M+H-H2O]+ 636.28760 223.8
[M+HCOO]- 698.28854 237.9
[M+CH3COO]- 712.30419 267.3
[M+Na-2H]- 674.26501 253.3
[M]+ 653.28979 247.0
[M]- 653.29089 247.0
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.