Ns00117790 (C22H27NO9)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O

InChI

InChI=1S/C22H27NO9/c1-23-7-6-22-5-4-11(24)8-13(22)31-18-12(3-2-10(9-23)14(18)22)30-21-17(27)15(25)16(26)19(32-21)20(28)29/h2-5,11,13,15-17,19,21,24-27H,6-9H2,1H3,(H,28,29)/t11-,13-,15-,16-,17+,19-,21?,22-/m0/s1

InChIKey

XDVUICJRQISSRL-PBTKJLNWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]oxane-2-carboxylic 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]+	450.175856	203.9
[M+Na]+	472.157798	206.9
[M-H]-	448.161304	207.7
[M+NH4]+	467.202403	211.4
[M+K]+	488.131738	210.0
[M+H-H2O]+	432.165840	197.8
[M+HCOO]-	494.166781	205.5
[M+CH3COO]-	508.182431	209.3
[M+Na-2H]-	470.143246	202.1
[M]+	449.16803142	200.4
[M]-	449.16912858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.175856

203.9

[M+Na]+

472.157798

206.9

[M-H]-

448.161304

207.7

[M+NH4]+

467.202403

211.4

[M+K]+

488.131738

210.0

[M+H-H2O]+

432.165840

197.8

[M+HCOO]-

494.166781

205.5

[M+CH3COO]-

508.182431

209.3

[M+Na-2H]-

470.143246

202.1

[M]+

449.16803142

200.4

[M]-

449.16912858

200.4

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

Ns00117790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe