131087-99-5 (C30H34N2O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=C(N3)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O

InChI

InChI=1S/C30H34N2O11/c1-39-19-8-2-3-9-20(19)40-13-12-31-14-16(33)15-41-21-10-5-7-18-23(21)17-6-4-11-22(24(17)32-18)42-30-27(36)25(34)26(35)28(43-30)29(37)38/h2-11,16,25-28,30-36H,12-15H2,1H3,(H,37,38)/t16?,25-,26-,27+,28-,30+/m0/s1

InChIKey

VNOMSNHAOHVOPZ-PADXFKBFSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-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]+	599.223526	230.4
[M+Na]+	621.205468	230.6
[M-H]-	597.208974	233.3
[M+NH4]+	616.250073	228.6
[M+K]+	637.179408	230.7
[M+H-H2O]+	581.213510	220.5
[M+HCOO]-	643.214451	236.7
[M+CH3COO]-	657.230101	254.5
[M+Na-2H]-	619.190916	251.6
[M]+	598.21570142	234.5
[M]-	598.21679858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.223526

230.4

[M+Na]+

621.205468

230.6

[M-H]-

597.208974

233.3

[M+NH4]+

616.250073

228.6

[M+K]+

637.179408

230.7

[M+H-H2O]+

581.213510

220.5

[M+HCOO]-

643.214451

236.7

[M+CH3COO]-

657.230101

254.5

[M+Na-2H]-

619.190916

251.6

[M]+

598.21570142

234.5

[M]-

598.21679858

234.5

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

131087-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe