PubChemLite - 1355683-12-3 (C24H31NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C24H31NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h6-8,10-12,15-16,20-21,24-26H,2-5,9,13-14H2,1H3,(H,27,28)/b12-6+/t16-,20+,21+,24+/m0/s1

InChIKey

XQKLJTSTLMVZHF-HCCOWPQCSA-N

Compound name

(E)-9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxynon-2-enoic 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]+	446.21733	207.1
[M+Na]+	468.19927	209.9
[M-H]-	444.20277	208.9
[M+NH4]+	463.24387	213.8
[M+K]+	484.17321	206.3
[M+H-H2O]+	428.20731	198.7
[M+HCOO]-	490.20825	218.6
[M+CH3COO]-	504.22390	224.0
[M+Na-2H]-	466.18472	203.5
[M]+	445.20950	210.0
[M]-	445.21060	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.21733

207.1

[M+Na]+

468.19927

209.9

[M-H]-

444.20277

208.9

[M+NH4]+

463.24387

213.8

[M+K]+

484.17321

206.3

[M+H-H2O]+

428.20731

198.7

[M+HCOO]-

490.20825

218.6

[M+CH3COO]-

504.22390

224.0

[M+Na-2H]-

466.18472

203.5

[M]+

445.20950

210.0

[M]-

445.21060

210.0

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

1355683-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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