CID 136033705

Cuprate(2-), (mu-((3,3'-((3,3'-dihydroxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(7-((4,6-bis((3-(diethylamino)propyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-2-naphthalenesulfonato))(6-)))di-, dihydrogen, diacetate (salt)

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 358.8
[M+Na]+ 1409.6482 367.5
[M-H]- 1385.6517 357.7
[M+NH4]+ 1404.6928 362.2
[M+K]+ 1425.6222 354.1
[M+H-H2O]+ 1369.6563 338.8
[M+HCOO]- 1431.6572 360.3
[M+CH3COO]- 1445.6729 360.3
[M+Na-2H]- 1407.6337 390.1
[M]+ 1386.6585 402.0
[M]- 1386.6595 402.0
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.