CID 135764648

67906-44-9

Structural Information

Molecular Formula
C38H32N6O18S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O)OC)OC)S(=O)(=O)O
InChI
InChI=1S/C38H32N6O18S4/c1-17(45)39-27-15-23(63(49,50)51)9-21-13-31(65(55,56)57)35(37(47)33(21)27)43-41-25-7-5-19(11-29(25)61-3)20-6-8-26(30(12-20)62-4)42-44-36-32(66(58,59)60)14-22-10-24(64(52,53)54)16-28(40-18(2)46)34(22)38(36)48/h5-16,47-48H,1-4H3,(H,39,45)(H,40,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
MBNBBDATPKZRBO-UHFFFAOYSA-N
Compound name
5-acetamido-3-[[4-[4-[(8-acetamido-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.0656 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.07288 271.7
[M+Na]+ 1011.0548 279.8
[M+NH4]+ 1006.0994 277.6
[M+K]+ 1027.0288 277.5
[M-H]- 987.05832 272.9
[M+Na-2H]- 1009.0403 301.2
[M]+ 988.06505 276.3
[M]- 988.06615 276.3
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.