CID 165273

Cryptocyanine o.a.1

Structural Information

Molecular Formula
C38H37N3
SMILES
CCN1C=CC(=CC=C(C=CC2=CC=[N+](C3=CC=CC=C23)CC)C4=CC=[N+](C5=CC=CC=C45)CC)C6=CC=CC=C61
InChI
InChI=1S/C38H37N3/c1-4-39-26-23-30(33-13-7-10-16-36(33)39)21-19-29(32-25-28-41(6-3)38-18-12-9-15-35(32)38)20-22-31-24-27-40(5-2)37-17-11-8-14-34(31)37/h7-28H,4-6H2,1-3H3/q+2
InChIKey
HIAODMANEGWKPD-UHFFFAOYSA-N
Compound name
1-ethyl-4-[1-(1-ethylquinolin-1-ium-4-yl)-5-(1-ethylquinolin-4-ylidene)penta-1,3-dien-3-yl]quinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

535.29877 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.30605 254.6
[M+Na]+ 558.28799 258.9
[M-H]- 534.29149 260.7
[M+NH4]+ 553.33259 256.4
[M+K]+ 574.26193 235.5
[M+H-H2O]+ 518.29603 242.3
[M+HCOO]- 580.29697 263.4
[M+CH3COO]- 594.31262 239.8
[M+Na-2H]- 556.27344 257.8
[M]+ 535.29822 251.5
[M]- 535.29932 251.5
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