PubChemLite - 1172120-40-9 (C20H27NO7)

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)NC2=CC=C(C=C2)C(=O)O)O)O

InChI

InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)/b6-4+/t12-,13+,16-,17-,20-/m1/s1

InChIKey

WMKIQPAVTRWYKZ-XPUFHXNMSA-N

Compound name

4-[[(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoyl]amino]benzoic 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]+	394.18602	193.4
[M+Na]+	416.16796	195.1
[M-H]-	392.17146	195.6
[M+NH4]+	411.21256	200.5
[M+K]+	432.14190	193.6
[M+H-H2O]+	376.17600	185.3
[M+HCOO]-	438.17694	205.8
[M+CH3COO]-	452.19259	218.9
[M+Na-2H]-	414.15341	189.5
[M]+	393.17819	192.3
[M]-	393.17929	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.18602

193.4

[M+Na]+

416.16796

195.1

[M-H]-

392.17146

195.6

[M+NH4]+

411.21256

200.5

[M+K]+

432.14190

193.6

[M+H-H2O]+

376.17600

185.3

[M+HCOO]-

438.17694

205.8

[M+CH3COO]-

452.19259

218.9

[M+Na-2H]-

414.15341

189.5

[M]+

393.17819

192.3

[M]-

393.17929

192.3

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

1172120-40-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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