PubChemLite - Carzinophilin (C31H33N3O12)

Structural Information

Molecular Formula

SMILES

CC1=C2C=C(C=C(C2=CC=C1)C(=O)NCC3(C(C(=O)OC4(O3)C(OC(=C(C=O)C(=O)C)NC4=O)C(C5CN5C(=O)C)O)O)C)OC

InChI

InChI=1S/C31H33N3O12/c1-14-7-6-8-18-19(14)9-17(43-5)10-20(18)26(40)32-13-30(4)24(39)28(41)45-31(46-30)25(23(38)22-11-34(22)16(3)37)44-27(33-29(31)42)21(12-35)15(2)36/h6-10,12,22-25,38-39H,11,13H2,1-5H3,(H,32,40)(H,33,42)

InChIKey

GNGRYODSYNVRFD-UHFFFAOYSA-N

Compound name

N-[[7-[(1-acetylaziridin-2-yl)-hydroxymethyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-4-methyl-2,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-4-yl]methyl]-3-methoxy-5-methylnaphthalene-1-carboxamide

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]+	640.21368	220.6
[M+Na]+	662.19562	224.1
[M-H]-	638.19912	218.1
[M+NH4]+	657.24022	222.0
[M+K]+	678.16956	213.0
[M+H-H2O]+	622.20366	207.3
[M+HCOO]-	684.20460	224.2
[M+CH3COO]-	698.22025	271.0
[M+Na-2H]-	660.18107	244.0
[M]+	639.20585	236.7
[M]-	639.20695	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.21368

220.6

[M+Na]+

662.19562

224.1

[M-H]-

638.19912

218.1

[M+NH4]+

657.24022

222.0

[M+K]+

678.16956

213.0

[M+H-H2O]+

622.20366

207.3

[M+HCOO]-

684.20460

224.2

[M+CH3COO]-

698.22025

271.0

[M+Na-2H]-

660.18107

244.0

[M]+

639.20585

236.7

[M]-

639.20695

236.7

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

Carzinophilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe