PubChemLite - Schembl1625827 (C17H16Cl3NO6)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3C(=C2Cl)C=O)Cl)Cl)O)O

InChI

InChI=1S/C17H16Cl3NO6/c1-2-13(23)26-6-12-14(24)15(25)17(27-12)21-11-4-10(19)9(18)3-7(11)8(5-22)16(21)20/h3-5,12,14-15,17,24-25H,2,6H2,1H3/t12-,14-,15-,17-/m1/s1

InChIKey

VNTXNMQMZZLXIF-DNNBLBMLSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl propanoate

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]+	436.01161	193.7
[M+Na]+	457.99355	205.3
[M-H]-	433.99705	198.2
[M+NH4]+	453.03815	206.5
[M+K]+	473.96749	200.1
[M+H-H2O]+	418.00159	190.3
[M+HCOO]-	480.00253	197.0
[M+CH3COO]-	494.01818	220.5
[M+Na-2H]-	455.97900	188.9
[M]+	435.00378	203.0
[M]-	435.00488	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.01161

193.7

[M+Na]+

457.99355

205.3

[M-H]-

433.99705

198.2

[M+NH4]+

453.03815

206.5

[M+K]+

473.96749

200.1

[M+H-H2O]+

418.00159

190.3

[M+HCOO]-

480.00253

197.0

[M+CH3COO]-

494.01818

220.5

[M+Na-2H]-

455.97900

188.9

[M]+

435.00378

203.0

[M]-

435.00488

203.0

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

Schembl1625827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe