CID 6284814

C.i. direct orange 15

Structural Information

Molecular Formula
C28H20N4O12S4
SMILES
C\1=C\C2=C(C=C(N=NC3=CC(=C(C=C3)/C=C\C4=C(C=C(N=NC5=CC(=C1C=C5)S(=O)(=O)O)C=C4)S(=O)(=O)O)S(=O)(=O)O)C=C2)S(=O)(=O)O
InChI
InChI=1S/C28H20N4O12S4/c33-45(34,35)25-13-21-9-5-17(25)1-2-18-6-10-22(14-26(18)46(36,37)38)30-32-24-12-8-20(28(16-24)48(42,43)44)4-3-19-7-11-23(31-29-21)15-27(19)47(39,40)41/h1-16H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b2-1-,4-3-,17-1?,18-2?,19-3?,20-4?,29-21?,30-22?,31-23?,31-29?,32-24?,32-30?
InChIKey
BYOUJXRKQZXPRC-MMHSVMEXSA-N
Compound name
(8Z,20Z)-2,3,14,15-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31-hexadecaene-6,11,18,23-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

731.99603 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.00331 280.2
[M+Na]+ 754.98525 295.8
[M-H]- 730.98875 278.8
[M+NH4]+ 750.02985 283.5
[M+K]+ 770.95919 267.8
[M+H-H2O]+ 714.99329 266.0
[M+HCOO]- 776.99423 284.3
[M+CH3COO]- 791.00988 286.0
[M+Na-2H]- 752.97070 274.0
[M]+ 731.99548 298.0
[M]- 731.99658 298.0
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.