CID 44148017

75908-84-8

Structural Information

Molecular Formula
C34H30ClN7O14S4
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)Cl)C)S(=O)(=O)O)C)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O
InChI
InChI=1S/C34H30ClN7O14S4/c1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55/h4-11,14,38H,12-13,36H2,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,39,40,41,42)
InChIKey
KMDIWDFMENJRQR-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

923.04224 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.04952 246.4
[M+Na]+ 946.03146 254.4
[M+NH4]+ 941.07606 251.5
[M+K]+ 962.00540 253.9
[M-H]- 922.03496 246.4
[M+Na-2H]- 944.01691 272.8
[M]+ 923.04169 249.8
[M]- 923.04279 249.8
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