PubChemLite - Becatecarin (C33H34Cl2N4O7)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC)O)O)C(=CC=C6)Cl

InChI

InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1

InChIKey

JSKFWUPVIZYJMR-UDOAKELVSA-N

Compound name

5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

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]+	669.18778	255.9
[M+Na]+	691.16972	265.6
[M-H]-	667.17322	262.4
[M+NH4]+	686.21432	261.1
[M+K]+	707.14366	261.1
[M+H-H2O]+	651.17776	250.3
[M+HCOO]-	713.17870	254.8
[M+CH3COO]-	727.19435	260.5
[M+Na-2H]-	689.15517	247.6
[M]+	668.17995	269.2
[M]-	668.18105	269.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.18778

255.9

[M+Na]+

691.16972

265.6

[M-H]-

667.17322

262.4

[M+NH4]+

686.21432

261.1

[M+K]+

707.14366

261.1

[M+H-H2O]+

651.17776

250.3

[M+HCOO]-

713.17870

254.8

[M+CH3COO]-

727.19435

260.5

[M+Na-2H]-

689.15517

247.6

[M]+

668.17995

269.2

[M]-

668.18105

269.2

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

Becatecarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe