CID 127264406

Bt-idt-nc6

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 341.8
[M+Na]+ 1369.3862 353.2
[M+NH4]+ 1364.4308 350.4
[M+K]+ 1385.3602 337.9
[M-H]- 1345.3897 351.6
[M+Na-2H]- 1367.3717 347.8
[M]+ 1346.3965 348.7
[M]- 1346.3975 348.7
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