CID 135597250

2,7-naphthalenedisulfonic acid, 5-(((5(or 6)-((2-chloroethyl)sulfonyl)bicyclo(2.2.1)hept-2-en-2-yl)carbonyl)amino)-4-hydroxy-3-((1-sulfo-2-naphthalenyl)azo)-

Structural Information

Molecular Formula
C30H26ClN3O13S4
SMILES
C1C2CC(C1C=C2C(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=CC=CC=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCCl
InChI
InChI=1S/C30H26ClN3O13S4/c31-7-8-48(37,38)24-12-16-9-17(24)11-21(16)30(36)32-23-14-19(49(39,40)41)10-18-13-25(50(42,43)44)27(28(35)26(18)23)34-33-22-6-5-15-3-1-2-4-20(15)29(22)51(45,46)47/h1-6,10-11,13-14,16-17,24,35H,7-9,12H2,(H,32,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
NIGNDNPGMMFNQP-UHFFFAOYSA-N
Compound name
5-[[5-(2-chloroethylsulfonyl)bicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.0037 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.01098 236.2
[M+Na]+ 821.99292 251.0
[M-H]- 797.99642 241.8
[M+NH4]+ 817.03752 244.0
[M+K]+ 837.96686 243.9
[M+H-H2O]+ 782.00096 225.6
[M+HCOO]- 844.00190 245.5
[M+CH3COO]- 858.01755 248.9
[M+Na-2H]- 819.97837 251.7
[M]+ 799.00315 271.9
[M]- 799.00425 271.9
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.