CID 76956004

Delsine

Structural Information

Molecular Formula
C25H41NO7
SMILES
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO
InChI
InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24?,25?/m1/s1
InChIKey
YOTUXHIWBVZAJQ-WZROKYDKSA-N
Compound name
(2R,3R,4S,5R,6S,8R,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

7
Patents

467.2883 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.29558 207.8
[M+Na]+ 490.27752 212.3
[M-H]- 466.28102 205.0
[M+NH4]+ 485.32212 229.3
[M+K]+ 506.25146 207.4
[M+H-H2O]+ 450.28556 201.7
[M+HCOO]- 512.28650 205.8
[M+CH3COO]- 526.30215 236.5
[M+Na-2H]- 488.26297 207.9
[M]+ 467.28775 210.6
[M]- 467.28885 210.6
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.