CID 6444195

Einecs 223-708-3

Structural Information

Molecular Formula
C28H32Cl2N10O10S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)N(CCO)CCO)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)N(CCO)CCO)S(=O)(=O)O
InChI
InChI=1S/C28H32Cl2N10O10S2/c29-23-33-25(37-27(35-23)39(7-11-41)8-12-42)31-19-5-3-17(21(15-19)51(45,46)47)1-2-18-4-6-20(16-22(18)52(48,49)50)32-26-34-24(30)36-28(38-26)40(9-13-43)10-14-44/h1-6,15-16,41-44H,7-14H2,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38)/b2-1+
InChIKey
FKJDCAVSTPSDJJ-OWOJBTEDSA-N
Compound name
5-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

802.1121 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.11938 221.0
[M+Na]+ 825.10132 228.7
[M+NH4]+ 820.14592 226.0
[M+K]+ 841.07526 226.6
[M-H]- 801.10482 220.2
[M+Na-2H]- 823.08677 242.1
[M]+ 802.11155 224.0
[M]- 802.11265 224.0
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

patents stripe