CID 135608366

Dtxsid30890476

Structural Information

Molecular Formula
C25H29N9O12S3
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)O)N(CCO)CCO)S(=O)(=O)O)N
InChI
InChI=1S/C25H29N9O12S3/c26-17-3-1-14-11-16(48(41,42)43)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49(44,45)46)28-24-29-23(27-5-10-47(38,39)40)30-25(31-24)34(6-8-35)7-9-36/h1-4,11-13,35-37H,5-10,26H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31)
InChIKey
YWEYRFURWFZZKM-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

743.1098 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.11708 256.7
[M+Na]+ 766.09902 266.3
[M-H]- 742.10252 253.8
[M+NH4]+ 761.14362 260.2
[M+K]+ 782.07296 254.6
[M+H-H2O]+ 726.10706 241.3
[M+HCOO]- 788.10800 261.3
[M+CH3COO]- 802.12365 264.3
[M+Na-2H]- 764.08447 275.0
[M]+ 743.10925 288.8
[M]- 743.11035 288.8
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

patents stripe