PubChemLite - 1355683-16-7 (C26H35NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H35NO7/c1-18-23(34-25(31)20-17-27-21-13-10-9-12-19(20)21)16-22(28)26(33-18)32-15-11-7-5-3-2-4-6-8-14-24(29)30/h8-10,12-14,17-18,22-23,26-28H,2-7,11,15-16H2,1H3,(H,29,30)/b14-8+/t18-,22+,23+,26+/m0/s1

InChIKey

CSYZPSXDHSFGRE-JMPAYUSGSA-N

Compound name

(E)-11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundec-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]+	474.24864	215.9
[M+Na]+	496.23058	217.8
[M-H]-	472.23408	217.2
[M+NH4]+	491.27518	221.4
[M+K]+	512.20452	213.7
[M+H-H2O]+	456.23862	207.1
[M+HCOO]-	518.23956	226.7
[M+CH3COO]-	532.25521	229.8
[M+Na-2H]-	494.21603	211.3
[M]+	473.24081	219.4
[M]-	473.24191	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.24864

215.9

[M+Na]+

496.23058

217.8

[M-H]-

472.23408

217.2

[M+NH4]+

491.27518

221.4

[M+K]+

512.20452

213.7

[M+H-H2O]+

456.23862

207.1

[M+HCOO]-

518.23956

226.7

[M+CH3COO]-

532.25521

229.8

[M+Na-2H]-

494.21603

211.3

[M]+

473.24081

219.4

[M]-

473.24191

219.4

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

1355683-16-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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