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 302.5
[M+Na]+ 1537.1580 318.1
[M-H]- 1513.1615 306.0
[M+NH4]+ 1532.2026 310.0
[M+K]+ 1553.1320 300.7
[M+H-H2O]+ 1497.1661 290.8
[M+HCOO]- 1559.1670 309.5
[M+CH3COO]- 1573.1827 310.3
[M+Na-2H]- 1535.1435 327.7
[M]+ 1514.1683 357.4
[M]- 1514.1693 357.4
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.