CID 16131222

C.i. direct red 227

Structural Information

Molecular Formula
C60H52N16O22S6
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5)S(=O)(=O)O)NC6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)NC8=NC(=NC(=N8)N9CCOCC9)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC1=CC=CC=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C60H52N16O22S6/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b12-11+,73-71?,74-72?
InChIKey
KQRXXYPPZZWIBM-QQGDUZMZSA-N
Compound name
4-hydroxy-5-[[4-[4-[(E)-2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1540.1766 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1541.1839 312.7
[M+Na]+ 1563.1658 326.9
[M-H]- 1539.1693 315.4
[M+NH4]+ 1558.2104 318.7
[M+K]+ 1579.1398 311.1
[M+H-H2O]+ 1523.1739 303.7
[M+HCOO]- 1585.1748 318.1
[M+CH3COO]- 1599.1905 318.8
[M+Na-2H]- 1561.1513 330.0
[M]+ 1540.1761 349.9
[M]- 1540.1771 349.9
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