PubChemLite - 14110-64-6 (C29H35NO5)

Structural Information

Molecular Formula

SMILES

CC1CCCC(=O)C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O

InChI

InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)

InChIKey

ZMAODHOXRBLOQO-UHFFFAOYSA-N

Compound name

19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione

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]+	478.25881	212.9
[M+Na]+	500.24075	222.9
[M+NH4]+	495.28535	218.3
[M+K]+	516.21469	216.5
[M-H]-	476.24425	217.3
[M+Na-2H]-	498.22620	215.1
[M]+	477.25098	215.1
[M]-	477.25208	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.25881

212.9

[M+Na]+

500.24075

222.9

[M+NH4]+

495.28535

218.3

[M+K]+

516.21469

216.5

[M-H]-

476.24425

217.3

[M+Na-2H]-

498.22620

215.1

[M]+

477.25098

215.1

[M]-

477.25208

215.1

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

14110-64-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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