CID 3075789

128811-88-1

Structural Information

Molecular Formula
C41H44N6S2
SMILES
CC1=CC(=CC(=C1N=C=NC2=C(C=C(C=C2C)CN3C(C[N+]4=C3SCC4)C5=CC=CC=C5)C)C)CN6C(C[N+]7=C6SCC7)C8=CC=CC=C8
InChI
InChI=1S/C41H44N6S2/c1-28-19-32(23-46-36(34-11-7-5-8-12-34)25-44-15-17-48-40(44)46)20-29(2)38(28)42-27-43-39-30(3)21-33(22-31(39)4)24-47-37(35-13-9-6-10-14-35)26-45-16-18-49-41(45)47/h5-14,19-22,36-37H,15-18,23-26H2,1-4H3/q+2
InChIKey
BFNYOIYSWPTHPO-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.3069 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.31418 264.8
[M+Na]+ 707.29612 270.5
[M-H]- 683.29962 283.1
[M+NH4]+ 702.34072 269.3
[M+K]+ 723.27006 252.4
[M+H-H2O]+ 667.30416 260.7
[M+HCOO]- 729.30510 272.8
[M+CH3COO]- 743.32075 268.8
[M+Na-2H]- 705.28157 256.6
[M]+ 684.30635 266.3
[M]- 684.30745 266.3
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

No patent data available for this compound.