CID 135666641

Schembl13880589

Structural Information

Molecular Formula
C28H21ClF2N8O16S5
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C28H21ClF2N8O16S5/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54/h1-6,9-11,40H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
LBWKOUMCXLSLPR-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

957.9336 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.94088 261.1
[M+Na]+ 980.92282 275.3
[M-H]- 956.92632 264.4
[M+NH4]+ 975.96742 267.7
[M+K]+ 996.89676 260.0
[M+H-H2O]+ 940.93086 250.7
[M+HCOO]- 1002.9318 268.6
[M+CH3COO]- 1016.9475 271.3
[M+Na-2H]- 978.90827 282.6
[M]+ 957.93305 298.6
[M]- 957.93415 298.6
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