CID 3085648

71873-52-4

Structural Information

Molecular Formula
C27H26N4O10S2
SMILES
CCOCCOC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C=CC(=C3)S(=O)(=O)NC4=CC=CC=C4S(=O)(=O)O)O
InChI
InChI=1S/C27H26N4O10S2/c1-2-40-14-15-41-27(34)28-20-8-5-6-17-10-12-23(33)26(25(17)20)30-29-21-16-18(11-13-22(21)32)42(35,36)31-19-7-3-4-9-24(19)43(37,38)39/h3-13,16,31-33H,2,14-15H2,1H3,(H,28,34)(H,37,38,39)
InChIKey
PCDRETLTVPXVRN-UHFFFAOYSA-N
Compound name
2-[[3-[[8-(2-ethoxyethoxycarbonylamino)-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxyphenyl]sulfonylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.109 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.11628 234.9
[M+Na]+ 653.09822 235.9
[M-H]- 629.10172 241.3
[M+NH4]+ 648.14282 234.1
[M+K]+ 669.07216 233.2
[M+H-H2O]+ 613.10626 223.9
[M+HCOO]- 675.10720 245.5
[M+CH3COO]- 689.12285 265.8
[M+Na-2H]- 651.08367 244.8
[M]+ 630.10845 242.1
[M]- 630.10955 242.1
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

No patent data available for this compound.