PubChemLite - 1355683-43-0 (C27H39NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H39NO8/c1-18-24(36-26(33)21-17-28-22-13-9-8-12-20(21)22)16-23(30)27(35-18)34-14-10-6-4-2-3-5-7-11-19(29)15-25(31)32/h8-9,12-13,17-19,23-24,27-30H,2-7,10-11,14-16H2,1H3,(H,31,32)/t18-,19+,23+,24+,27+/m0/s1

InChIKey

PQBBEOSMILPNLI-NKVODUSASA-N

Compound name

(3R)-3-hydroxy-12-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydodecanoic 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]+	506.27486	222.6
[M+Na]+	528.25680	222.5
[M-H]-	504.26030	222.4
[M+NH4]+	523.30140	225.8
[M+K]+	544.23074	219.8
[M+H-H2O]+	488.26484	213.9
[M+HCOO]-	550.26578	230.4
[M+CH3COO]-	564.28143	235.1
[M+Na-2H]-	526.24225	216.4
[M]+	505.26703	226.3
[M]-	505.26813	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.27486

222.6

[M+Na]+

528.25680

222.5

[M-H]-

504.26030

222.4

[M+NH4]+

523.30140

225.8

[M+K]+

544.23074

219.8

[M+H-H2O]+

488.26484

213.9

[M+HCOO]-

550.26578

230.4

[M+CH3COO]-

564.28143

235.1

[M+Na-2H]-

526.24225

216.4

[M]+

505.26703

226.3

[M]-

505.26813

226.3

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

1355683-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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