PubChemLite - 96445-15-7 (C17H17NO5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1C(=O)C5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C17H17NO5/c1-18-7-6-16-11-8-2-3-9(19)13(11)23-15(16)10(20)4-5-17(16,22)14(18)12(8)21/h2-3,14-15,19,22H,4-7H2,1H3/t14-,15+,16+,17-/m1/s1

InChIKey

NKNGMQYKBKVDKI-LTIDMASMSA-N

Compound name

(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione

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]+	316.11798	170.1
[M+Na]+	338.09992	180.9
[M+NH4]+	333.14452	181.0
[M+K]+	354.07386	173.8
[M-H]-	314.10342	171.6
[M+Na-2H]-	336.08537	170.6
[M]+	315.11015	172.2
[M]-	315.11125	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.11798

170.1

[M+Na]+

338.09992

180.9

[M+NH4]+

333.14452

181.0

[M+K]+

354.07386

173.8

[M-H]-

314.10342

171.6

[M+Na-2H]-

336.08537

170.6

[M]+

315.11015

172.2

[M]-

315.11125

172.2

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

96445-15-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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