CID 89884416

Schembl15363309

Structural Information

Molecular Formula
C34H29ClN12O19S6
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C(=C2)S(=O)(=O)O)N)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C34H29ClN12O19S6/c35-31-41-33(43-34(42-31)40-25-14-22(36)29(70(57,58)59)15-26(25)46-44-17-1-4-19(5-2-17)67(49,50)8-7-66-72(63,64)65)38-18-3-6-23(24(11-18)39-32(37)48)45-47-27-13-21-16(10-30(27)71(60,61)62)9-20(68(51,52)53)12-28(21)69(54,55)56/h1-6,9-15H,7-8,36H2,(H3,37,39,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,38,40,41,42,43)
InChIKey
ZMYMTDUQFSDOSX-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[5-amino-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1135.9685 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.9758 284.1
[M+Na]+ 1158.9577 297.2
[M-H]- 1134.9612 288.3
[M+NH4]+ 1154.0023 290.5
[M+K]+ 1174.9317 283.9
[M+H-H2O]+ 1118.9658 273.7
[M+HCOO]- 1180.9667 290.7
[M+CH3COO]- 1194.9824 292.4
[M+Na-2H]- 1156.9432 306.9
[M]+ 1135.9680 322.5
[M]- 1135.9690 322.5
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.