PubChemLite - 1355683-61-2 (C25H46O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C25H46O11/c1-15(33-24-18(28)13-17(27)16(2)34-24)11-9-7-5-3-4-6-8-10-12-20(29)36-25-23(32)22(31)21(30)19(14-26)35-25/h15-19,21-28,30-32H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24-,25+/m1/s1

InChIKey

GPSYFHFACFTZSX-NGGGFPBGSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoate

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]+	523.31128	226.7
[M+Na]+	545.29322	224.2
[M-H]-	521.29672	224.1
[M+NH4]+	540.33782	225.8
[M+K]+	561.26716	224.9
[M+H-H2O]+	505.30126	218.5
[M+HCOO]-	567.30220	227.7
[M+CH3COO]-	581.31785	239.0
[M+Na-2H]-	543.27867	217.5
[M]+	522.30345	228.6
[M]-	522.30455	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.31128

226.7

[M+Na]+

545.29322

224.2

[M-H]-

521.29672

224.1

[M+NH4]+

540.33782

225.8

[M+K]+

561.26716

224.9

[M+H-H2O]+

505.30126

218.5

[M+HCOO]-

567.30220

227.7

[M+CH3COO]-

581.31785

239.0

[M+Na-2H]-

543.27867

217.5

[M]+

522.30345

228.6

[M]-

522.30455

228.6

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

1355683-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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