CID 174002

63870-55-3

Structural Information

Molecular Formula
C28H27N2O3S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)C=C4N(C5=C(S4)C=C(C=C5)OC)CCC(=O)O
InChI
InChI=1S/C28H26N2O3S2/c1-4-18(15-25-29(2)28-21-8-6-5-7-19(21)9-12-23(28)34-25)16-26-30(14-13-27(31)32)22-11-10-20(33-3)17-24(22)35-26/h5-12,15-17H,4,13-14H2,1-3H3/p+1
InChIKey
VCPPTPGOJICOGB-UHFFFAOYSA-O
Compound name
3-[6-methoxy-2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.1463 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15358 222.5
[M+Na]+ 526.13552 230.8
[M-H]- 502.13902 228.4
[M+NH4]+ 521.18012 233.6
[M+K]+ 542.10946 217.5
[M+H-H2O]+ 486.14356 219.2
[M+HCOO]- 548.14450 227.8
[M+CH3COO]- 562.16015 230.7
[M+Na-2H]- 524.12097 220.6
[M]+ 503.14575 229.0
[M]- 503.14685 229.0
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.