CID 11970685

Einecs 279-762-3

Structural Information

Molecular Formula
C41H30ClN9O18S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=C(C=C3)N=NC5=C6C=C(C=CC6=C(C=C5)N=NC7=CC8=C(C=CC=C8S(=O)(=O)O)C(=C7)S(=O)(=O)O)S(=O)(=O)O)C=CC=C4S(=O)(=O)O
InChI
InChI=1S/C41H30ClN9O18S6/c42-39-45-40(43-22-4-1-5-24(18-22)70(52,53)17-16-69-75(66,67)68)47-41(46-39)44-34-15-14-32(28-7-3-9-36(38(28)34)73(60,61)62)50-51-33-13-12-31(26-11-10-25(21-29(26)33)71(54,55)56)49-48-23-19-30-27(37(20-23)74(63,64)65)6-2-8-35(30)72(57,58)59/h1-15,18-21H,16-17H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,43,44,45,46,47)
InChIKey
MHAKWOBIBXUZKX-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1162.9722 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.9795 281.5
[M+Na]+ 1185.9614 297.4
[M-H]- 1161.9649 286.0
[M+NH4]+ 1181.0060 288.9
[M+K]+ 1201.9354 280.7
[M+H-H2O]+ 1145.9695 271.7
[M+HCOO]- 1207.9704 289.3
[M+CH3COO]- 1221.9861 291.2
[M+Na-2H]- 1183.9469 299.1
[M]+ 1162.9717 323.6
[M]- 1162.9727 323.6
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

patents stripe