CID 136171117

Einecs 248-959-6

Structural Information

Molecular Formula
C23H23N3O14S3
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H23N3O14S3/c1-39-18-5-3-15(41(31,32)9-8-40-43(36,37)38)12-17(18)25-26-22-19(42(33,34)35)11-13-10-14(2-4-16(13)23(22)30)24-20(27)6-7-21(28)29/h2-5,10-12,30H,6-9H2,1H3,(H,24,27)(H,28,29)(H,33,34,35)(H,36,37,38)
InChIKey
YHWCCPJBMOMWDN-UHFFFAOYSA-N
Compound name
4-[[5-hydroxy-6-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.03424 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.04152 226.3
[M+Na]+ 684.02346 236.1
[M-H]- 660.02696 228.1
[M+NH4]+ 679.06806 231.0
[M+K]+ 699.99740 223.8
[M+H-H2O]+ 644.03150 213.2
[M+HCOO]- 706.03244 233.0
[M+CH3COO]- 720.04809 263.4
[M+Na-2H]- 682.00891 248.3
[M]+ 661.03369 254.6
[M]- 661.03479 254.6
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.