PubChemLite - 13-epicrispatine (C16H23NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@H]([C@@]1(C)O)C

InChI

InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10-,12-,13-,16+/m1/s1

InChIKey

PSUFRPOAICRSTC-RYQNPAGMSA-N

Compound name

(1R,4S,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-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]+	310.16490	168.5
[M+Na]+	332.14684	176.6
[M+NH4]+	327.19144	175.3
[M+K]+	348.12078	175.1
[M-H]-	308.15034	170.0
[M+Na-2H]-	330.13229	167.0
[M]+	309.15707	169.6
[M]-	309.15817	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.16490

168.5

[M+Na]+

332.14684

176.6

[M+NH4]+

327.19144

175.3

[M+K]+

348.12078

175.1

[M-H]-

308.15034

170.0

[M+Na-2H]-

330.13229

167.0

[M]+

309.15707

169.6

[M]-

309.15817

169.6

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

13-epicrispatine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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