CID 166396

72987-16-7

Structural Information

Molecular Formula
C29H26FN7O11S3
SMILES
C1CC(CCC1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)F
InChI
InChI=1S/C29H26FN7O11S3/c30-27-35-28(37-29(36-27)34-18-11-15(49(40,41)42)9-10-20(18)50(43,44)45)33-14-7-5-13(6-8-14)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39/h1-4,9-14,32H,5-8,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKey
FZSOAGPZIJPGQP-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

763.0836 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.09088 254.8
[M+Na]+ 786.07282 266.0
[M-H]- 762.07632 252.0
[M+NH4]+ 781.11742 258.7
[M+K]+ 802.04676 252.4
[M+H-H2O]+ 746.08086 239.7
[M+HCOO]- 808.08180 260.0
[M+CH3COO]- 822.09745 263.1
[M+Na-2H]- 784.05827 270.6
[M]+ 763.08305 286.3
[M]- 763.08415 286.3
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