CID 172194

Einecs 271-186-0

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=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H25N5O19S5/c1-14(36)31-22-12-19(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)35-33-21-5-3-18(13-23(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
SFGPOTJONZBXHA-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 264.8
[M+Na]+ 941.96395 278.2
[M-H]- 917.96745 270.6
[M+NH4]+ 937.00855 271.9
[M+K]+ 957.93789 264.7
[M+H-H2O]+ 901.97199 255.2
[M+HCOO]- 963.97293 272.8
[M+CH3COO]- 977.98858 275.4
[M+Na-2H]- 939.94940 287.9
[M]+ 918.97418 301.8
[M]- 918.97528 301.8
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.