CID 58833778

Dtxsid301386842

Structural Information

Molecular Formula
C40H27N7O15S3
SMILES
CN1C2=C3C(=C(C=C2)NC4=CC(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=O)N=C(N5)NC6=CC=CC=C6C(=O)O)C(=O)C7=CC=CC=C7C3=C(C1=O)C(=O)C8=CC(=CC=C8)S(=O)(=O)O
InChI
InChI=1S/C40H27N7O15S3/c1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63(54,55)56)41-25-16-26(29(65(60,61)62)17-28(25)64(57,58)59)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52/h2-17,41H,1H3,(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,42,43,44,45,46,53)
InChIKey
KLLSKUGKYOMULY-UHFFFAOYSA-N
Compound name
2-[[6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-4-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

941.07275 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.08003 270.8
[M+Na]+ 964.06197 284.0
[M-H]- 940.06547 271.6
[M+NH4]+ 959.10657 276.3
[M+K]+ 980.03591 265.9
[M+H-H2O]+ 924.07001 256.0
[M+HCOO]- 986.07095 277.1
[M+CH3COO]- 1000.0866 279.7
[M+Na-2H]- 962.04742 284.8
[M]+ 941.07220 310.8
[M]- 941.07330 310.8
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

No patent data available for this compound.