PubChemLite - Schembl29497419 (C26H34N6O8S)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CCN2N=C(N=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O)N

InChI

InChI=1S/C26H34N6O8S/c1-3-16(2)22(27)26(35)30-41(36,37)38-15-21-24(34)23(33)20(40-21)13-14-32-29-25(28-31-32)17-9-11-19(12-10-17)39-18-7-5-4-6-8-18/h4-12,16,20-24,33-34H,3,13-15,27H2,1-2H3,(H,30,35)/t16-,20-,21+,22-,23-,24+/m0/s1

InChIKey

LNBWUQBQFPNAPJ-ZETYHGMJSA-N

Compound name

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(4-phenoxyphenyl)tetrazol-2-yl]ethyl]oxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate

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]+	591.22318	229.4
[M+Na]+	613.20512	230.2
[M-H]-	589.20862	235.8
[M+NH4]+	608.24972	226.7
[M+K]+	629.17906	229.0
[M+H-H2O]+	573.21316	220.4
[M+HCOO]-	635.21410	236.4
[M+CH3COO]-	649.22975	254.0
[M+Na-2H]-	611.19057	225.4
[M]+	590.21535	233.9
[M]-	590.21645	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.22318

229.4

[M+Na]+

613.20512

230.2

[M-H]-

589.20862

235.8

[M+NH4]+

608.24972

226.7

[M+K]+

629.17906

229.0

[M+H-H2O]+

573.21316

220.4

[M+HCOO]-

635.21410

236.4

[M+CH3COO]-

649.22975

254.0

[M+Na-2H]-

611.19057

225.4

[M]+

590.21535

233.9

[M]-

590.21645

233.9

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

Schembl29497419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe