PubChemLite - 1355683-08-7 (C27H37NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37NO7/c1-18(12-8-6-4-3-5-7-9-15-25(30)31)33-27-23(29)16-24(19(2)34-27)35-26(32)21-17-28-22-14-11-10-13-20(21)22/h9-11,13-15,17-19,23-24,27-29H,3-8,12,16H2,1-2H3,(H,30,31)/b15-9+/t18-,19+,23-,24-,27-/m1/s1

InChIKey

CQSBSCBIGYDANS-OQGVURBQSA-N

Compound name

(E,11R)-11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydodec-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]+	488.26428	220.5
[M+Na]+	510.24622	221.6
[M-H]-	486.24972	221.7
[M+NH4]+	505.29082	225.3
[M+K]+	526.22016	218.0
[M+H-H2O]+	470.25426	211.8
[M+HCOO]-	532.25520	229.9
[M+CH3COO]-	546.27085	233.6
[M+Na-2H]-	508.23167	214.3
[M]+	487.25645	223.7
[M]-	487.25755	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.26428

220.5

[M+Na]+

510.24622

221.6

[M-H]-

486.24972

221.7

[M+NH4]+

505.29082

225.3

[M+K]+

526.22016

218.0

[M+H-H2O]+

470.25426

211.8

[M+HCOO]-

532.25520

229.9

[M+CH3COO]-

546.27085

233.6

[M+Na-2H]-

508.23167

214.3

[M]+

487.25645

223.7

[M]-

487.25755

223.7

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

1355683-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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