CID 78358514

Pyrojesaconitine

Structural Information

Molecular Formula
C33H45NO10
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H](C5=O)OC)O)OC)OC)O)COC
InChI
InChI=1S/C33H45NO10/c1-7-34-14-31(15-39-2)19(35)12-20(41-4)33-18-13-32(38)28(44-30(37)16-8-10-17(40-3)11-9-16)21(18)22(24(36)29(32)43-6)23(27(33)34)25(42-5)26(31)33/h8-11,18-23,25-29,35,38H,7,12-15H2,1-6H3/t18-,19-,20+,21+,22+,23?,25+,26-,27?,28-,29+,31+,32-,33?/m1/s1
InChIKey
QMGHUXIUNPVSHV-BIRPHIQFSA-N
Compound name
[(2R,3S,4R,5R,6R,8S,13R,14R,16S,17S,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] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.3043 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.31158 236.4
[M+Na]+ 638.29352 238.2
[M-H]- 614.29702 237.4
[M+NH4]+ 633.33812 249.7
[M+K]+ 654.26746 236.3
[M+H-H2O]+ 598.30156 228.7
[M+HCOO]- 660.30250 233.6
[M+CH3COO]- 674.31815 267.1
[M+Na-2H]- 636.27897 233.0
[M]+ 615.30375 243.4
[M]- 615.30485 243.4
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.