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 319.7
[M+Na]+ 1573.9399 331.3
[M-H]- 1549.9434 328.3
[M+NH4]+ 1568.9845 326.2
[M+K]+ 1589.9139 321.2
[M+H-H2O]+ 1533.9480 314.5
[M+HCOO]- 1595.9489 325.6
[M+CH3COO]- 1609.9646 325.9
[M+Na-2H]- 1571.9254 341.7
[M]+ 1550.9502 348.0
[M]- 1550.9512 348.0
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.