PubChemLite - 1355683-45-2 (C28H41NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H41NO8/c1-19-25(37-27(34)22-18-29-23-14-10-9-13-21(22)23)17-24(31)28(36-19)35-15-11-7-5-3-2-4-6-8-12-20(30)16-26(32)33/h9-10,13-14,18-20,24-25,28-31H,2-8,11-12,15-17H2,1H3,(H,32,33)/t19-,20+,24+,25+,28+/m0/s1

InChIKey

FUIIPNLIVZGYJM-RHENGWIESA-N

Compound name

(3R)-3-hydroxy-13-[(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]+	520.29048	226.9
[M+Na]+	542.27242	226.3
[M-H]-	518.27592	226.4
[M+NH4]+	537.31702	229.5
[M+K]+	558.24636	223.4
[M+H-H2O]+	502.28046	218.0
[M+HCOO]-	564.28140	234.4
[M+CH3COO]-	578.29705	237.9
[M+Na-2H]-	540.25787	220.2
[M]+	519.28265	230.9
[M]-	519.28375	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.29048

226.9

[M+Na]+

542.27242

226.3

[M-H]-

518.27592

226.4

[M+NH4]+

537.31702

229.5

[M+K]+

558.24636

223.4

[M+H-H2O]+

502.28046

218.0

[M+HCOO]-

564.28140

234.4

[M+CH3COO]-

578.29705

237.9

[M+Na-2H]-

540.25787

220.2

[M]+

519.28265

230.9

[M]-

519.28375

230.9

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

1355683-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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