CID 482920

2-({2-[({n-[5-(n-{4-[n-(4-{n-[3-(dimethylamino)propyl]carbamoyl}(1,3-thiazol-2-yl))carbamoyl](1,3-thiazol-2-yl)}carbamoyl)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino), acetic acid

Structural Information

Molecular Formula
C29H43N9O10S2
SMILES
CN(C)CCCNC(=O)C1=CSC(=N1)NC(=O)C2=CSC(=N2)NC(=O)CCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C29H43N9O10S2/c1-36(2)10-6-9-31-26(47)19-17-50-29(32-19)35-27(48)20-18-49-28(33-20)34-21(39)7-4-3-5-8-30-22(40)13-37(14-23(41)42)11-12-38(15-24(43)44)16-25(45)46/h17-18H,3-16H2,1-2H3,(H,30,40)(H,31,47)(H,41,42)(H,43,44)(H,45,46)(H,32,35,48)(H,33,34,39)
InChIKey
BUVZOBBWPYXKQX-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[6-[[4-[[4-[3-(dimethylamino)propylcarbamoyl]-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

741.25745 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.26473 264.2
[M+Na]+ 764.24667 267.9
[M-H]- 740.25017 266.8
[M+NH4]+ 759.29127 268.1
[M+K]+ 780.22061 265.9
[M+H-H2O]+ 724.25471 245.7
[M+HCOO]- 786.25565 268.5
[M+CH3COO]- 800.27130 295.1
[M+Na-2H]- 762.23212 287.8
[M]+ 741.25690 305.5
[M]- 741.25800 305.5
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.