CID 175053

Einecs 276-622-3

Structural Information

Molecular Formula
C38H27N4O6S2
SMILES
C1=CC=C(C=C1)NC2=CC3=C(C4=C2C(=CC=C4)S(=O)(=O)O)N=C5C6=C(C(=CC=C6)S(=O)(=O)O)C(=CC5=[N+]3C7=CC=CC=C7)NC8=CC=CC=C8
InChI
InChI=1S/C38H26N4O6S2/c43-49(44,45)33-20-10-18-27-35(33)29(39-24-12-4-1-5-13-24)22-31-37(27)41-38-28-19-11-21-34(50(46,47)48)36(28)30(40-25-14-6-2-7-15-25)23-32(38)42(31)26-16-8-3-9-17-26/h1-23H,(H3,39,40,43,44,45,46,47,48)/p+1
InChIKey
PNHPZALZJSSCDJ-UHFFFAOYSA-O
Compound name
10,16-dianilino-13-phenyl-2-aza-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-8,18-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

699.1372 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.14448 248.0
[M+Na]+ 722.12642 253.1
[M-H]- 698.12992 256.6
[M+NH4]+ 717.17102 244.2
[M+K]+ 738.10036 241.6
[M+H-H2O]+ 682.13446 237.4
[M+HCOO]- 744.13540 251.5
[M+CH3COO]- 758.15105 250.0
[M+Na-2H]- 720.11187 265.3
[M]+ 699.13665 251.1
[M]- 699.13775 251.1
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