PubChemLite - C37h42cl2n4o2sn (C37H42Cl2N4O2Sn)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C4N3[Sn](N5C(=CC1=N2)[C@@H]([C@]6(C5=C(C=C6C(=O)OCC)C7=NC(=C4)C(=C7C)CC)CC)C)(Cl)Cl)C)CC)C

InChI

InChI=1S/C37H43N4O2.2ClH.Sn/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29;;;/h15-18,22H,10-14H2,1-9H3,(H-,38,39,40,41,42);2*1H;/q-1;;;+4/p-3/t22-,37+;;;/m0.../s1

InChIKey

MCTOGTBIQBEIBZ-RHJKTMSGSA-K

Compound name

ethyl (3R,25R)-23,23-dichloro-3,9,14,19-tetraethyl-8,13,18,25-tetramethyl-1,24,26,27-tetraza-23-stannaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),4,7(27),8,10,12,14,16,18,20(26),21-undecaene-4-carboxylate

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]+	765.17798	265.7
[M+Na]+	787.15992	275.3
[M-H]-	763.16342	263.2
[M+NH4]+	782.20452	277.8
[M+K]+	803.13386	269.4
[M+H-H2O]+	747.16796	265.1
[M+HCOO]-	809.16890	263.6
[M+CH3COO]-	823.18455	268.2
[M+Na-2H]-	785.14537	250.7
[M]+	764.17015	280.5
[M]-	764.17125	280.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.17798

265.7

[M+Na]+

787.15992

275.3

[M-H]-

763.16342

263.2

[M+NH4]+

782.20452

277.8

[M+K]+

803.13386

269.4

[M+H-H2O]+

747.16796

265.1

[M+HCOO]-

809.16890

263.6

[M+CH3COO]-

823.18455

268.2

[M+Na-2H]-

785.14537

250.7

[M]+

764.17015

280.5

[M]-

764.17125

280.5

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

C37h42cl2n4o2sn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe