CID 135853750

Einecs 277-039-7

Structural Information

Molecular Formula
C40H32N10O12S2
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=C(C=C(C=C3)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O)S(=O)(=O)O)NC7=CC=C(C=C7)N=NC8=CC(=C(C=C8)O)C(=O)O
InChI
InChI=1S/C40H32N10O12S2/c41-34-31(64(59,60)61)19-28(32-33(34)36(53)25-4-2-1-3-24(25)35(32)52)42-22-9-11-27(30(18-22)63(56,57)58)44-39-45-38(46-40(47-39)50-13-15-62-16-14-50)43-20-5-7-21(8-6-20)48-49-23-10-12-29(51)26(17-23)37(54)55/h1-12,17-19,42,51H,13-16,41H2,(H,54,55)(H,56,57,58)(H,59,60,61)(H2,43,44,45,46,47)
InChIKey
AYRYSXVKDGBLCK-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

908.16425 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.17153 278.6
[M+Na]+ 931.15347 286.0
[M+NH4]+ 926.19807 284.3
[M+K]+ 947.12741 284.7
[M-H]- 907.15697 279.6
[M+Na-2H]- 929.13892 303.1
[M]+ 908.16370 283.0
[M]- 908.16480 283.0
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.