PubChemLite - 1355682-94-8 (C22H27NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-6,8-10,12-14,18-19,22-24H,3,7,11H2,1-2H3,(H,25,26)/b10-6+/t13-,14+,18-,19-,22-/m1/s1

InChIKey

OVHQEHRYORHTRQ-KXXILVSQSA-N

Compound name

(E,6R)-6-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyhept-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]+	418.18602	198.3
[M+Na]+	440.16796	201.8
[M-H]-	416.17146	200.6
[M+NH4]+	435.21256	206.1
[M+K]+	456.14190	199.1
[M+H-H2O]+	400.17600	190.6
[M+HCOO]-	462.17694	209.5
[M+CH3COO]-	476.19259	219.2
[M+Na-2H]-	438.15341	194.6
[M]+	417.17819	200.0
[M]-	417.17929	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18602

198.3

[M+Na]+

440.16796

201.8

[M-H]-

416.17146

200.6

[M+NH4]+

435.21256

206.1

[M+K]+

456.14190

199.1

[M+H-H2O]+

400.17600

190.6

[M+HCOO]-

462.17694

209.5

[M+CH3COO]-

476.19259

219.2

[M+Na-2H]-

438.15341

194.6

[M]+

417.17819

200.0

[M]-

417.17929

200.0

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

1355682-94-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe