CID 475689

Haplosamates b

Structural Information

Molecular Formula
C29H51NO14S3
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)OS(=O)(=O)O)C)[C@@H](C)C(C)C
InChI
InChI=1S/C29H51NO14S3/c1-13(2)15(4)18-12-14(3)20-26(41-18)27(43-45(33,34)30-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(42-46(35,36)37)23(31)22(28)24(32)25(19)44-47(38,39)40/h13-27,30-32H,8-12H2,1-7H3,(H,35,36,37)(H,38,39,40)/t14-,15+,16+,17-,18?,19-,20+,21-,22-,23+,24+,25-,26?,27?,28-,29-/m1/s1
InChIKey
VMZCIOGGYQGJPA-SJVICOAXSA-N
Compound name
[(1R,2S,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2S)-3-methylbutan-2-yl]-3-(methylsulfamoyloxy)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-21-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.2472 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.25448 229.6
[M+Na]+ 756.23642 236.6
[M-H]- 732.23992 229.0
[M+NH4]+ 751.28102 232.9
[M+K]+ 772.21036 229.6
[M+H-H2O]+ 716.24446 221.6
[M+HCOO]- 778.24540 234.9
[M+CH3COO]- 792.26105 276.2
[M+Na-2H]- 754.22187 249.5
[M]+ 733.24665 245.4
[M]- 733.24775 245.4
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.