PubChemLite - 25521-31-7 (C24H30N2O7)

Structural Information

Molecular Formula

SMILES

CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1

InChIKey

XJHAOJJEVSPMBA-QMDPOKHVSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-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]+	459.21258	208.4
[M+Na]+	481.19452	210.7
[M-H]-	457.19802	211.6
[M+NH4]+	476.23912	212.9
[M+K]+	497.16846	213.5
[M+H-H2O]+	441.20256	200.1
[M+HCOO]-	503.20350	216.0
[M+CH3COO]-	517.21915	231.6
[M+Na-2H]-	479.17997	207.6
[M]+	458.20475	204.8
[M]-	458.20585	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21258

208.4

[M+Na]+

481.19452

210.7

[M-H]-

457.19802

211.6

[M+NH4]+

476.23912

212.9

[M+K]+

497.16846

213.5

[M+H-H2O]+

441.20256

200.1

[M+HCOO]-

503.20350

216.0

[M+CH3COO]-

517.21915

231.6

[M+Na-2H]-

479.17997

207.6

[M]+

458.20475

204.8

[M]-

458.20585

204.8

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

25521-31-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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