CID 112665

1,1-dimethyl-2-[6-(n-phenylacetamido)hexa-1,3,5-trien-1-yl]-3-(4-sulfobutyl)benzo[e]indol-3-ium

Structural Information

Molecular Formula
C32H35N2O4S
SMILES
CC(=O)N(C=CC=CC=CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C32H34N2O4S/c1-25(35)33(27-16-7-6-8-17-27)22-12-5-4-9-19-30-32(2,3)31-28-18-11-10-15-26(28)20-21-29(31)34(30)23-13-14-24-39(36,37)38/h4-12,15-22H,13-14,23-24H2,1-3H3/p+1
InChIKey
BIRXJKJWUZPHPJ-UHFFFAOYSA-O
Compound name
4-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

543.23175 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23903 229.9
[M+Na]+ 566.22097 242.3
[M+NH4]+ 561.26557 236.7
[M+K]+ 582.19491 232.8
[M-H]- 542.22447 233.6
[M+Na-2H]- 564.20642 236.1
[M]+ 543.23120 233.5
[M]- 543.23230 233.5
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