CID 482921

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[6-[[4-[[4-[[4-[3-(dimethylamino)propylcarbamoyl]thiazol-2-yl]carbamoyl]thiazol-2-yl]carbamoyl]thiazol-2-yl]amino]-6-oxo-hexyl]amino]-2-oxo-ethyl]amino]acetic acid

Structural Information

Molecular Formula
C33H45N11O11S3
SMILES
CN(C)CCCNC(=O)C1=CSC(=N1)NC(=O)C2=CSC(=N2)NC(=O)C3=CSC(=N3)NC(=O)CCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C33H45N11O11S3/c1-42(2)10-6-9-35-28(53)20-17-57-32(36-20)40-30(55)22-19-58-33(38-22)41-29(54)21-18-56-31(37-21)39-23(45)7-4-3-5-8-34-24(46)13-43(14-25(47)48)11-12-44(15-26(49)50)16-27(51)52/h17-19H,3-16H2,1-2H3,(H,34,46)(H,35,53)(H,47,48)(H,49,50)(H,51,52)(H,36,40,55)(H,37,39,45)(H,38,41,54)
InChIKey
ULOHGCAOWMCIEJ-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[6-[[4-[[4-[[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

867.2462 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.25348 283.5
[M+Na]+ 890.23542 289.0
[M-H]- 866.23892 287.6
[M+NH4]+ 885.28002 288.5
[M+K]+ 906.20936 288.3
[M+H-H2O]+ 850.24346 265.3
[M+HCOO]- 912.24440 288.2
[M+CH3COO]- 926.26005 290.2
[M+Na-2H]- 888.22087 304.1
[M]+ 867.24565 330.8
[M]- 867.24675 330.8
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.