CID 32242

3,4,16-triacetylcevin

Structural Information

Molecular Formula
C33H49NO11
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)OC(=O)C)O)(C)O
InChI
InChI=1S/C33H49NO11/c1-17-7-10-24-28(6,38)32(41)23(15-34(24)14-17)30(40)16-31-22(29(30,39)13-26(32)43-19(3)36)9-8-21-27(31,5)12-11-25(42-18(2)35)33(21,45-31)44-20(4)37/h17,21-26,38-41H,7-16H2,1-6H3/t17-,21?,22?,23?,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-/m0/s1
InChIKey
MOMZJPVPSQFETM-MFXVTZENSA-N
Compound name
[(1R,6S,9S,10R,11S,12S,14R,19S,22R,23R,25R)-12,23-diacetyloxy-1,10,11,14-tetrahydroxy-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

635.33057 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.33785 259.8
[M+Na]+ 658.31979 261.2
[M-H]- 634.32329 256.7
[M+NH4]+ 653.36439 259.7
[M+K]+ 674.29373 255.7
[M+H-H2O]+ 618.32783 248.4
[M+HCOO]- 680.32877 261.2
[M+CH3COO]- 694.34442 264.5
[M+Na-2H]- 656.30524 268.7
[M]+ 635.33002 261.5
[M]- 635.33112 261.5
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.