PubChemLite - 121888-69-5 (C38H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCOC(=O)C(=C)C)C(=O)C5=CC=CC=C5C3=O

InChI

InChI=1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-9-13-27(14-10-25)39-31-17-18-32(34-33(31)35(41)29-7-5-6-8-30(29)36(34)42)40-28-15-11-26(12-16-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3

InChIKey

IEPUABWMJBVAAN-UHFFFAOYSA-N

Compound name

2-[4-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate

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]+	615.24898	250.7
[M+Na]+	637.23092	251.8
[M-H]-	613.23442	259.7
[M+NH4]+	632.27552	252.0
[M+K]+	653.20486	247.1
[M+H-H2O]+	597.23896	237.4
[M+HCOO]-	659.23990	264.7
[M+CH3COO]-	673.25555	274.1
[M+Na-2H]-	635.21637	246.3
[M]+	614.24115	253.2
[M]-	614.24225	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.24898

250.7

[M+Na]+

637.23092

251.8

[M-H]-

613.23442

259.7

[M+NH4]+

632.27552

252.0

[M+K]+

653.20486

247.1

[M+H-H2O]+

597.23896

237.4

[M+HCOO]-

659.23990

264.7

[M+CH3COO]-

673.25555

274.1

[M+Na-2H]-

635.21637

246.3

[M]+

614.24115

253.2

[M]-

614.24225

253.2

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

121888-69-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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