CID 23520400

143683-24-3

Structural Information

Molecular Formula
C43H36F2N18O20S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCCNC3=NC(=NC(=N3)F)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)F)NC(=O)N)N=NC7=CC8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H36F2N18O20S6/c44-36-54-40(58-42(56-36)50-20-2-4-26(28(12-20)52-38(46)64)60-62-30-16-24-18(10-34(30)88(78,79)80)8-22(84(66,67)68)14-32(24)86(72,73)74)48-6-1-7-49-41-55-37(45)57-43(59-41)51-21-3-5-27(29(13-21)53-39(47)65)61-63-31-17-25-19(11-35(31)89(81,82)83)9-23(85(69,70)71)15-33(25)87(75,76)77/h2-5,8-17H,1,6-7H2,(H3,46,52,64)(H3,47,53,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,48,50,54,56,58)(H2,49,51,55,57,59)
InChIKey
YNIBJPPNWZLEOG-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[3-[[4-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1354.0646 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1355.0719 261.7
[M+Na]+ 1377.0538 271.6
[M+NH4]+ 1372.0984 269.9
[M+K]+ 1393.0278 269.8
[M-H]- 1353.0573 266.6
[M+Na-2H]- 1375.0393 290.1
[M]+ 1354.0641 268.7
[M]- 1354.0651 268.7
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