Ns00116514 (C23H27NO9)

Structural Information

Molecular Formula

SMILES

C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)CCN3)O

InChI

InChI=1S/C23H27NO9/c1-9-4-5-23(30)12-8-10-2-3-11(17-13(10)22(23,6-7-24-12)19(9)32-17)31-21-16(27)14(25)15(26)18(33-21)20(28)29/h2-3,12,14-16,18-19,21,24-27,30H,1,4-8H2,(H,28,29)/t12-,14+,15+,16-,18+,19+,21-,22+,23-/m1/s1

InChIKey

DKWNNQJPZBNSJW-WUDROUKASA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aS,12bS)-4a-hydroxy-7-methylidene-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	462.175856	203.3
[M+Na]+	484.157798	205.9
[M-H]-	460.161304	202.8
[M+NH4]+	479.202403	212.6
[M+K]+	500.131738	204.2
[M+H-H2O]+	444.165840	196.2
[M+HCOO]-	506.166781	198.0
[M+CH3COO]-	520.182431	207.2
[M+Na-2H]-	482.143246	203.0
[M]+	461.16803142	199.0
[M]-	461.16912858	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.175856

203.3

[M+Na]+

484.157798

205.9

[M-H]-

460.161304

202.8

[M+NH4]+

479.202403

212.6

[M+K]+

500.131738

204.2

[M+H-H2O]+

444.165840

196.2

[M+HCOO]-

506.166781

198.0

[M+CH3COO]-

520.182431

207.2

[M+Na-2H]-

482.143246

203.0

[M]+

461.16803142

199.0

[M]-

461.16912858

199.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00116514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe