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 327.8
[M+Na]+ 1377.0538 339.5
[M-H]- 1353.0573 330.7
[M+NH4]+ 1372.0984 332.9
[M+K]+ 1393.0278 325.9
[M+H-H2O]+ 1337.0619 315.9
[M+HCOO]- 1399.0628 331.8
[M+CH3COO]- 1413.0785 332.2
[M+Na-2H]- 1375.0393 348.0
[M]+ 1354.0641 363.5
[M]- 1354.0651 363.5
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