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 291.8
[M+Na]+ 1011.0548 305.4
[M-H]- 987.05832 299.0
[M+NH4]+ 1006.0994 299.4
[M+K]+ 1027.0288 291.0
[M+H-H2O]+ 971.06286 279.8
[M+HCOO]- 1033.0638 299.6
[M+CH3COO]- 1047.0795 301.6
[M+Na-2H]- 1009.0403 318.9
[M]+ 988.06505 334.2
[M]- 988.06615 334.2
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.