CID 5468154

Ubistatin a

Structural Information

Molecular Formula
C34H24N4O16S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O16S4/c39-31-23(15-27(57(49,50)51)21-3-1-11-35-29(21)31)33(41)37-19-9-7-17(25(13-19)55(43,44)45)5-6-18-8-10-20(14-26(18)56(46,47)48)38-34(42)24-16-28(58(52,53)54)22-4-2-12-36-30(22)32(24)40/h1-16,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b6-5+
InChIKey
NNHYHQPZMITHQP-AATRIKPKSA-N
Compound name
8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

15
Patents

872.007 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.01428 255.0
[M+Na]+ 894.99622 269.3
[M-H]- 870.99972 258.7
[M+NH4]+ 890.04082 261.5
[M+K]+ 910.97016 251.9
[M+H-H2O]+ 855.00426 241.6
[M+HCOO]- 917.00520 262.7
[M+CH3COO]- 931.02085 265.7
[M+Na-2H]- 892.98167 270.8
[M]+ 872.00645 293.4
[M]- 872.00755 293.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe