CID 159558

Desacetylnudicauline

Structural Information

Molecular Formula
C36H48N2O10
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]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI
InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35?,36?/m0/s1
InChIKey
GFWYSOWSJXKFFQ-ASOHRCBQSA-N
Compound name
[(2R,3R,4S,5S,6S,8R,13S,16S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-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
1
Annotation Hits

0
References

0
Patents

668.3309 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.33818 242.9
[M+Na]+ 691.32012 244.4
[M-H]- 667.32362 244.8
[M+NH4]+ 686.36472 255.4
[M+K]+ 707.29406 241.4
[M+H-H2O]+ 651.32816 236.1
[M+HCOO]- 713.32910 236.3
[M+CH3COO]- 727.34475 244.5
[M+Na-2H]- 689.30557 268.4
[M]+ 668.33035 268.8
[M]- 668.33145 268.8
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.