CID 49767773

2-[[(5s)-5-benzamido-6-[[(1s)-1-[[(1s)-1-carbamoyl-5-[(2-carboxy-6-hydroxy-benzoyl)amino]pentyl]carbamoyl]-5-[(2-carboxy-3-hydroxy-benzoyl)amino]pentyl]amino]-6-oxo-hexyl]carbamoyl]-6-hydroxy-benzoic acid

Structural Information

Molecular Formula
C49H55N7O16
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCCNC(=O)C2=C(C(=CC=C2)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=O)C3=C(C(=CC=C3)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=O)C4=C(C=CC=C4O)C(=O)O)C(=O)N
InChI
InChI=1S/C49H55N7O16/c50-40(60)31(18-4-7-26-53-46(66)37-30(47(67)68)17-12-21-34(37)57)54-44(64)33(20-6-9-25-52-43(63)29-16-11-23-36(59)39(29)49(71)72)56-45(65)32(55-41(61)27-13-2-1-3-14-27)19-5-8-24-51-42(62)28-15-10-22-35(58)38(28)48(69)70/h1-3,10-17,21-23,31-33,57-59H,4-9,18-20,24-26H2,(H2,50,60)(H,51,62)(H,52,63)(H,53,66)(H,54,64)(H,55,61)(H,56,65)(H,67,68)(H,69,70)(H,71,72)/t31-,32-,33-/m0/s1
InChIKey
SJSOXJCUEFXNMZ-ZDCRTTOTSA-N
Compound name
2-[[(5S)-6-[[(2S)-1-[[(2S)-1-amino-6-[(2-carboxy-6-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-6-[(2-carboxy-3-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-5-benzamido-6-oxohexyl]carbamoyl]-6-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.37054 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.37782 307.7
[M+Na]+ 1020.3598 306.5
[M-H]- 996.36326 314.8
[M+NH4]+ 1015.4044 310.3
[M+K]+ 1036.3337 301.3
[M+H-H2O]+ 980.36780 283.0
[M+HCOO]- 1042.3687 309.9
[M+CH3COO]- 1056.3844 311.7
[M+Na-2H]- 1018.3452 345.8
[M]+ 997.36999 342.5
[M]- 997.37109 342.5
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

No patent data available for this compound.