PubChemLite - Trans-dihydronarciclasine (C14H15NO7)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@H]([C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O

InChI

InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6+,9-,10-,12+/m1/s1

InChIKey

SBTGHBALOCEVOR-PUZXQUAOSA-N

Compound name

(2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

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]+	310.09212	165.0
[M+Na]+	332.07406	172.8
[M-H]-	308.07756	165.1
[M+NH4]+	327.11866	177.6
[M+K]+	348.04800	170.2
[M+H-H2O]+	292.08210	160.2
[M+HCOO]-	354.08304	171.1
[M+CH3COO]-	368.09869	174.1
[M+Na-2H]-	330.05951	167.3
[M]+	309.08429	162.2
[M]-	309.08539	162.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.09212

165.0

[M+Na]+

332.07406

172.8

[M-H]-

308.07756

165.1

[M+NH4]+

327.11866

177.6

[M+K]+

348.04800

170.2

[M+H-H2O]+

292.08210

160.2

[M+HCOO]-

354.08304

171.1

[M+CH3COO]-

368.09869

174.1

[M+Na-2H]-

330.05951

167.3

[M]+

309.08429

162.2

[M]-

309.08539

162.2

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

Trans-dihydronarciclasine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe