CID 136898724

Ec 417-640-5

Structural Information

Molecular Formula
C49H41N11O30S9
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)N)O)N=NC6=C(C7=C(C(=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)N=NC8=CC=C(C=C8)S(=O)(=O)CCOS(=O)(=O)O)N)O
InChI
InChI=1S/C49H41N11O30S9/c50-41-39-25(19-35(94(71,72)73)43(41)57-53-28-5-10-31(11-6-28)91(64,65)17-15-89-98(83,84)85)21-37(96(77,78)79)45(47(39)61)59-55-27-3-1-24(2-4-27)49(63)52-30-9-14-34(93(68,69)70)33(23-30)56-60-46-38(97(80,81)82)22-26-20-36(95(74,75)76)44(42(51)40(26)48(46)62)58-54-29-7-12-32(13-8-29)92(66,67)18-16-90-99(86,87)88/h1-14,19-23,61-62H,15-18,50-51H2,(H,52,63)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKey
SDHRCXOITKLCMA-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1550.9507 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1551.9580 296.9
[M+Na]+ 1573.9399 303.3
[M+NH4]+ 1568.9845 301.9
[M+K]+ 1589.9139 301.7
[M-H]- 1549.9434 299.7
[M+Na-2H]- 1571.9254 318.1
[M]+ 1550.9502 301.3
[M]- 1550.9512 301.3
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.