102504-19-8 (C26H29NO9)

Structural Information

Molecular Formula

SMILES

CN1C2CC(CC1COC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)OC(=O)[C@H]([C@@H](C(=O)O)O)O

InChI

InChI=1S/C26H29NO9/c1-27-18-12-20(13-19(27)15-34-14-18)35-25(33)26(16-8-4-2-5-9-16,17-10-6-3-7-11-17)36-24(32)22(29)21(28)23(30)31/h2-11,18-22,28-29H,12-15H2,1H3,(H,30,31)/t18?,19?,20?,21-,22-/m0/s1

InChIKey

HPRVZXYTOWSBTN-IOHZUATHSA-N

Compound name

(2S,3S)-2,3-dihydroxy-4-[2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-oxo-1,1-diphenylethoxy]-4-oxobutanoic 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]+	500.191506	208.7
[M+Na]+	522.173448	206.1
[M-H]-	498.176954	210.6
[M+NH4]+	517.218053	209.8
[M+K]+	538.147388	207.3
[M+H-H2O]+	482.181490	199.4
[M+HCOO]-	544.182431	211.2
[M+CH3COO]-	558.198081	234.6
[M+Na-2H]-	520.158896	208.1
[M]+	499.18368142	206.6
[M]-	499.18477858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.191506

208.7

[M+Na]+

522.173448

206.1

[M-H]-

498.176954

210.6

[M+NH4]+

517.218053

209.8

[M+K]+

538.147388

207.3

[M+H-H2O]+

482.181490

199.4

[M+HCOO]-

544.182431

211.2

[M+CH3COO]-

558.198081

234.6

[M+Na-2H]-

520.158896

208.1

[M]+

499.18368142

206.6

[M]-

499.18477858

206.6

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

102504-19-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe