CID 129626319

89797-02-4

Structural Information

Molecular Formula
C60H46N18O21S5
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)[N+]3=CC=CC(=C3)C(=O)O)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)N=NC7=CC8=C(C=CC=C8S(=O)(=O)O)C(=C7)S(=O)(=O)O)NC(=O)C)[N+]9=CC=CC(=C9)C(=O)O)N=NC1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C60H44N18O21S5/c1-30(79)61-45-23-34(13-16-43(45)75-73-37-21-41-39(51(26-37)103(94,95)96)9-3-11-48(41)100(85,86)87)63-55-67-56(70-59(69-55)77-19-5-7-32(28-77)53(81)82)65-36-15-18-50(102(91,92)93)47(25-36)66-58-68-57(71-60(72-58)78-20-6-8-33(29-78)54(83)84)64-35-14-17-44(46(24-35)62-31(2)80)76-74-38-22-42-40(52(27-38)104(97,98)99)10-4-12-49(42)101(88,89)90/h3-29H,1-2H3,(H11-2,61,62,63,64,65,66,67,68,69,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99)/p+2
InChIKey
JIDWIVVDKPEXQY-UHFFFAOYSA-P
Compound name
1-[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-[3-[[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1514.1688 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1515.1761 312.1
[M+Na]+ 1537.1580 322.7
[M+NH4]+ 1532.2026 320.8
[M+K]+ 1553.1320 319.4
[M-H]- 1513.1615 318.7
[M+Na-2H]- 1535.1435 339.6
[M]+ 1514.1683 320.3
[M]- 1514.1693 320.3
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

No patent data available for this compound.