CID 475687

Haplosamates a der.

Structural Information

Molecular Formula
C29H51NO8S
SMILES
C[C@@H]1CC(OC2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3[C@@H]2OS(=O)(=O)NC)[C@H]([C@H]([C@@H]5[C@@]4(CC[C@H]([C@@H]5O)O)C)O)O)C)[C@@H](C)C(C)C
InChI
InChI=1S/C29H51NO8S/c1-13(2)15(4)18-12-14(3)20-26(37-18)27(38-39(35,36)30-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(31)23(32)22(28)25(34)24(19)33/h13-27,30-34H,8-12H2,1-7H3/t14-,15+,16+,17-,18?,19-,20+,21-,22-,23+,24-,25+,26?,27+,28-,29-/m1/s1
InChIKey
WTYVVGTYMKXHOP-VPVGCFKOSA-N
Compound name
[(1R,2S,3S,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-17,18,20,21-tetrahydroxy-8,10,14-trimethyl-6-[(2S)-3-methylbutan-2-yl]-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-3-yl] N-methylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.33356 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.34084 225.7
[M+Na]+ 596.32278 224.9
[M-H]- 572.32628 222.8
[M+NH4]+ 591.36738 235.2
[M+K]+ 612.29672 224.2
[M+H-H2O]+ 556.33082 224.3
[M+HCOO]- 618.33176 214.7
[M+CH3COO]- 632.34741 257.5
[M+Na-2H]- 594.30823 224.0
[M]+ 573.33301 224.0
[M]- 573.33411 224.0
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.