CID 90980

23807-34-3

Structural Information

Molecular Formula
C22H27N3O13S3
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)OC)NC(=O)C(C(=O)C)N=NC2=C(C=C(C(=C2)C)S(=O)(=O)CCOS(=O)(=O)O)OC
InChI
InChI=1S/C22H27N3O13S3/c1-12-9-16(18(37-5)10-19(12)39(28,29)7-6-38-41(33,34)35)24-25-21(14(3)26)22(27)23-15-8-13(2)20(40(30,31)32)11-17(15)36-4/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35)
InChIKey
OJMKGXPNUQLRAB-UHFFFAOYSA-N
Compound name
5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

637.0706 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.07788 233.3
[M+Na]+ 660.05982 234.4
[M+NH4]+ 655.10442 245.9
[M+K]+ 676.03376 225.4
[M-H]- 636.06332 229.0
[M+Na-2H]- 658.04527 247.3
[M]+ 637.07005 232.7
[M]- 637.07115 232.7
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