PubChemLite - Carzelesin (C41H37ClN6O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C7C(=CNC7=C(C=C65)OC(=O)NC8=CC=CC=C8)C)CCl

InChI

InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1

InChIKey

BBZDXMBRAFTCAA-AREMUKBSSA-N

Compound name

[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate

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]+	729.25868	269.1
[M+Na]+	751.24062	282.0
[M+NH4]+	746.28522	273.2
[M+K]+	767.21456	282.1
[M-H]-	727.24412	278.1
[M+Na-2H]-	749.22607	272.7
[M]+	728.25085	273.6
[M]-	728.25195	273.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.25868

269.1

[M+Na]+

751.24062

282.0

[M+NH4]+

746.28522

273.2

[M+K]+

767.21456

282.1

[M-H]-

727.24412

278.1

[M+Na-2H]-

749.22607

272.7

[M]+

728.25085

273.6

[M]-

728.25195

273.6

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

Carzelesin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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