CID 78358490

Pyraconitine

Structural Information

Molecular Formula
C32H43NO9
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34C2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H](C5=O)OC)O)OC)OC)O)COC
InChI
InChI=1S/C32H43NO9/c1-6-33-14-30(15-38-2)18(34)12-19(39-3)32-17-13-31(37)27(42-29(36)16-10-8-7-9-11-16)20(17)21(23(35)28(31)41-5)22(26(32)33)24(40-4)25(30)32/h7-11,17-22,24-28,34,37H,6,12-15H2,1-5H3/t17-,18-,19+,20+,21+,22?,24+,25?,26?,27-,28+,30+,31-,32?/m1/s1
InChIKey
RMTJALKWXOBAMX-ASXVFCPVSA-N
Compound name
[(2R,3S,4R,5R,6R,8S,13R,14R,16S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

585.29376 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.30104 231.4
[M+Na]+ 608.28298 233.4
[M-H]- 584.28648 232.4
[M+NH4]+ 603.32758 245.9
[M+K]+ 624.25692 230.4
[M+H-H2O]+ 568.29102 223.3
[M+HCOO]- 630.29196 229.0
[M+CH3COO]- 644.30761 260.8
[M+Na-2H]- 606.26843 228.0
[M]+ 585.29321 236.3
[M]- 585.29431 236.3
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

patents stripe