PubChemLite - 1003878-16-7 (C30H29Cl2N3O6)

Structural Information

Molecular Formula

SMILES

CN([C@@H](CN1CCOCC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O)C(=O)CN4C(=O)COC5=CC(=C(C=C54)Cl)Cl

InChI

InChI=1S/C30H29Cl2N3O6/c1-33(28(36)17-35-25-14-23(31)24(32)15-27(25)41-18-29(35)37)26(16-34-10-12-40-13-11-34)21-6-2-19(3-7-21)20-4-8-22(9-5-20)30(38)39/h2-9,14-15,26H,10-13,16-18H2,1H3,(H,38,39)/t26-/m0/s1

InChIKey

YNBJTYUXPHTSFF-SANMLTNESA-N

Compound name

4-[4-[(1R)-1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic 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]+	598.15058	237.0
[M+Na]+	620.13252	239.4
[M-H]-	596.13602	246.5
[M+NH4]+	615.17712	234.9
[M+K]+	636.10646	237.1
[M+H-H2O]+	580.14056	224.4
[M+HCOO]-	642.14150	235.4
[M+CH3COO]-	656.15715	240.6
[M+Na-2H]-	618.11797	232.4
[M]+	597.14275	240.1
[M]-	597.14385	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.15058

237.0

[M+Na]+

620.13252

239.4

[M-H]-

596.13602

246.5

[M+NH4]+

615.17712

234.9

[M+K]+

636.10646

237.1

[M+H-H2O]+

580.14056

224.4

[M+HCOO]-

642.14150

235.4

[M+CH3COO]-

656.15715

240.6

[M+Na-2H]-

618.11797

232.4

[M]+

597.14275

240.1

[M]-

597.14385

240.1

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

1003878-16-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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