CID 3048779

Acetyl cevadine

Structural Information

Molecular Formula
C34H51NO10
SMILES
C[C@H]1CC[C@H]2[C@@](C3([C@@H](CN2C1)C4(CC56[C@H](C4CC3O)CCC7[C@@]5(CCC(C7(O6)O)(/C(=C(\C)/C(=O)O)/C)OC(=O)C)C)O)O)(C)O
InChI
InChI=1S/C34H51NO10/c1-17-7-10-25-29(6,40)33(42)24(15-35(25)14-17)30(41)16-32-21(22(30)13-26(33)37)8-9-23-28(32,5)11-12-31(44-20(4)36,34(23,43)45-32)19(3)18(2)27(38)39/h17,21-26,37,40-43H,7-16H2,1-6H3,(H,38,39)/b19-18+/t17-,21-,22?,23?,24-,25-,26?,28-,29+,30?,31?,32?,33?,34?/m0/s1
InChIKey
RQNKWTLDGGYZDU-SEAFMYKGSA-N
Compound name
(E)-3-[(2S,6S,9S,10R,15S,19S)-22-acetyloxy-1,10,11,12,23-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]-2-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.3513 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.35858 260.9
[M+Na]+ 656.34052 262.4
[M-H]- 632.34402 258.3
[M+NH4]+ 651.38512 261.1
[M+K]+ 672.31446 257.8
[M+H-H2O]+ 616.34856 249.0
[M+HCOO]- 678.34950 262.6
[M+CH3COO]- 692.36515 265.9
[M+Na-2H]- 654.32597 271.0
[M]+ 633.35075 265.4
[M]- 633.35185 265.4
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.