CID 107640

Delsemidine

Structural Information

Molecular Formula
C37H50N2O10
SMILES
CCN1CC2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI
InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21?,22+,24-,25-,27+,28-,29+,30-,33?,34?,35+,36?,37?/m0/s1
InChIKey
XLTANAWLDBYGFU-SAWFIOPFSA-N
Compound name
[(2R,3R,4S,6S,8R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

470
References

3832
Patents

682.34656 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.35384 245.5
[M+Na]+ 705.33578 246.7
[M-H]- 681.33928 248.3
[M+NH4]+ 700.38038 258.0
[M+K]+ 721.30972 244.1
[M+H-H2O]+ 665.34382 238.0
[M+HCOO]- 727.34476 239.9
[M+CH3COO]- 741.36041 277.1
[M+Na-2H]- 703.32123 271.5
[M]+ 682.34601 250.3
[M]- 682.34711 250.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.