PubChemLite - 1355683-11-2 (C28H41NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H41NO7/c1-19(13-9-7-5-3-4-6-8-10-16-26(31)32)34-28-24(30)17-25(20(2)35-28)36-27(33)22-18-29-23-15-12-11-14-21(22)23/h11-12,14-15,18-20,24-25,28-30H,3-10,13,16-17H2,1-2H3,(H,31,32)/t19-,20+,24-,25-,28-/m1/s1

InChIKey

UREWIIMMOQCUKE-IGSJZTSJSA-N

Compound name

(12R)-12-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxytridecanoic 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]+	504.29558	225.6
[M+Na]+	526.27752	225.9
[M-H]-	502.28102	226.6
[M+NH4]+	521.32212	229.7
[M+K]+	542.25146	222.7
[M+H-H2O]+	486.28556	216.7
[M+HCOO]-	548.28650	234.5
[M+CH3COO]-	562.30215	237.7
[M+Na-2H]-	524.26297	218.9
[M]+	503.28775	230.0
[M]-	503.28885	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.29558

225.6

[M+Na]+

526.27752

225.9

[M-H]-

502.28102

226.6

[M+NH4]+

521.32212

229.7

[M+K]+

542.25146

222.7

[M+H-H2O]+

486.28556

216.7

[M+HCOO]-

548.28650

234.5

[M+CH3COO]-

562.30215

237.7

[M+Na-2H]-

524.26297

218.9

[M]+

503.28775

230.0

[M]-

503.28885

230.0

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

1355683-11-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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