CID 136206849

Dtxsid001341320

Structural Information

Molecular Formula
C30H25N5O19S5
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=CC(=C5)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H25N5O19S5/c1-14(36)31-22-13-19(56(42,43)44)9-16-11-25(58(48,49)50)28(30(39)26(16)22)34-32-17-2-4-20-15(8-17)10-24(57(45,46)47)27(29(20)38)35-33-21-12-18(3-5-23(21)37)55(40,41)7-6-54-59(51,52)53/h2-5,8-13,37-39H,6-7H2,1H3,(H,31,36)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
YUBKEAFWOSUDBG-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

918.97473 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.98201 252.6
[M+Na]+ 941.96395 260.4
[M+NH4]+ 937.00855 257.7
[M+K]+ 957.93789 258.8
[M-H]- 917.96745 252.7
[M+Na-2H]- 939.94940 280.7
[M]+ 918.97418 256.2
[M]- 918.97528 256.2
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

patents stripe