CID 136033705

Einecs 279-076-4

Structural Information

Molecular Formula
C66H90N20O10S2
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C=C7C=C(C=CC7=C6O)NC8=NC(=NC(=N8)NCCCN(CC)CC)NCCCN(CC)CC)S(=O)(=O)O)O)O)S(=O)(=O)O)NCCCN(CC)CC
InChI
InChI=1S/C66H90N20O10S2/c1-9-83(10-2)33-17-29-67-61-73-62(68-30-18-34-84(11-3)12-4)76-65(75-61)71-47-23-25-49-45(37-47)41-55(97(91,92)93)57(59(49)89)81-79-51-27-21-43(39-53(51)87)44-22-28-52(54(88)40-44)80-82-58-56(98(94,95)96)42-46-38-48(24-26-50(46)60(58)90)72-66-77-63(69-31-19-35-85(13-5)14-6)74-64(78-66)70-32-20-36-86(15-7)16-8/h21-28,37-42,87-90H,9-20,29-36H2,1-8H3,(H,91,92,93)(H,94,95,96)(H3,67,68,71,73,75,76)(H3,69,70,72,74,77,78)
InChIKey
RYLUJERBTGZDQT-UHFFFAOYSA-N
Compound name
7-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-3-[[4-[4-[[6-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1386.659 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1387.6663 355.2
[M+Na]+ 1409.6482 365.4
[M+NH4]+ 1404.6928 364.8
[M+K]+ 1425.6222 356.2
[M-H]- 1385.6517 361.7
[M+Na-2H]- 1407.6337 379.8
[M]+ 1386.6585 364.6
[M]- 1386.6595 364.6
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

No patent data available for this compound.