CID 32243

3,4-diacetylcevin

Structural Information

Molecular Formula
C31H47NO10
SMILES
C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)OC(=O)C)C)O)O)O)(C)O
InChI
InChI=1S/C31H47NO10/c1-16-6-9-22-26(5,36)30(39)21(14-32(22)13-16)28(38)15-29-20(27(28,37)12-23(30)35)8-7-19-25(29,4)11-10-24(40-17(2)33)31(19,42-29)41-18(3)34/h16,19-24,35-39H,6-15H2,1-5H3/t16-,19?,20?,21?,22-,23-,24+,25-,26+,27+,28+,29+,30-,31-/m0/s1
InChIKey
RCNOCCZJZIKCMZ-PSODFFRQSA-N
Compound name
[(1R,6S,9S,10R,11S,12S,14R,19S,22R,23R,25R)-23-acetyloxy-1,10,11,12,14-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.32 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.32728 232.6
[M+Na]+ 616.30922 236.8
[M-H]- 592.31272 229.8
[M+NH4]+ 611.35382 250.9
[M+K]+ 632.28316 234.1
[M+H-H2O]+ 576.31726 226.8
[M+HCOO]- 638.31820 220.2
[M+CH3COO]- 652.33385 234.2
[M+Na-2H]- 614.29467 262.7
[M]+ 593.31945 254.5
[M]- 593.32055 254.5
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.