CID 58021523

Dtxsid701385434

Structural Information

Molecular Formula
C30H20N2O12S3
SMILES
CN1C2=C3C(=C(C=C2)NC4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=C(C1=O)C(=O)C6=CC(=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C30H20N2O12S3/c1-32-22-12-11-21(31-20-10-9-17(46(39,40)41)14-23(20)47(42,43)44)25-26(22)24(18-7-2-3-8-19(18)29(25)34)27(30(32)35)28(33)15-5-4-6-16(13-15)45(36,37)38/h2-14,31H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
JUZJNOPYMZVUQQ-UHFFFAOYSA-N
Compound name
4-[[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]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

696.0178 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.02508 245.6
[M+Na]+ 719.00702 247.6
[M-H]- 695.01052 247.6
[M+NH4]+ 714.05162 241.8
[M+K]+ 734.98096 245.2
[M+H-H2O]+ 679.01506 237.5
[M+HCOO]- 741.01600 240.7
[M+CH3COO]- 755.03165 269.0
[M+Na-2H]- 716.99247 251.6
[M]+ 696.01725 269.3
[M]- 696.01835 269.3
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.