CID 127264406

1420071-65-3

Structural Information

Molecular Formula
C74H90S4Sn2
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)[Sn](C)(C)C)C(C7=C4SC8=C7SC(=C8)[Sn](C)(C)C)(C9=CC=C(C=C9)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C68H72S4.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;
InChIKey
QRWSTAOYBPOUGC-UHFFFAOYSA-N
Compound name
trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]stannane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1346.397 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1347.4043 353.0
[M+Na]+ 1369.3862 357.1
[M-H]- 1345.3897 366.4
[M+NH4]+ 1364.4308 356.1
[M+K]+ 1385.3602 352.2
[M+H-H2O]+ 1329.3943 352.8
[M+HCOO]- 1391.3952 349.2
[M+CH3COO]- 1405.4109 350.1
[M+Na-2H]- 1367.3717 343.2
[M]+ 1346.3965 370.3
[M]- 1346.3975 370.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe