CID 482922

2-({2-[({n-[6-({2-[(2-{6-[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetylamino]hexanoylamino}(1,3-thiazol-4-yl))carbonylamino](1,3-thiazol-4-yl)}carbonylamino)hexyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino) ,acetic acid

Structural Information

Molecular Formula
C40H59N11O17S2
SMILES
C1=C(N=C(S1)NC(=O)CCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC2=NC(=CS2)C(=O)NCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C40H59N11O17S2/c52-28(8-4-3-7-10-42-30(54)17-49(19-32(57)58)13-15-51(22-35(63)64)23-36(65)66)46-39-45-27(25-69-39)38(68)47-40-44-26(24-70-40)37(67)43-11-6-2-1-5-9-41-29(53)16-48(18-31(55)56)12-14-50(20-33(59)60)21-34(61)62/h24-25H,1-23H2,(H,41,53)(H,42,54)(H,43,67)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,44,47,68)(H,45,46,52)
InChIKey
JHSFKFKDDNKHQV-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[[2-[[2-[6-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carbonyl]amino]hexylamino]-2-oxoethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1029.3531 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.3604 311.3
[M+Na]+ 1052.3423 308.3
[M-H]- 1028.3458 316.2
[M+NH4]+ 1047.3869 313.1
[M+K]+ 1068.3163 308.1
[M+H-H2O]+ 1012.3504 289.7
[M+HCOO]- 1074.3513 312.2
[M+CH3COO]- 1088.3670 313.6
[M+Na-2H]- 1050.3278 340.3
[M]+ 1029.3526 346.5
[M]- 1029.3536 346.5
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.