CID 491006

(2r)-3-[5-(carboxymethyloxy)-1h-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethylamino]-2-oxo-ethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C49H51N7O10S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCNC(=O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)N[C@H](CC7=CNC8=C7C=C(C=C8)OCC(=O)O)C(=O)O
InChI
InChI=1S/C49H51N7O10S/c1-55(2)42-12-6-11-37-36(42)10-7-13-44(37)67(63,64)52-23-22-50-45(57)28-65-34-17-14-30(15-18-34)47-53-40-24-31(16-21-43(40)56(47)33-8-4-3-5-9-33)48(60)54-41(49(61)62)25-32-27-51-39-20-19-35(26-38(32)39)66-29-46(58)59/h6-7,10-21,24,26-27,33,41,51-52H,3-5,8-9,22-23,25,28-29H2,1-2H3,(H,50,57)(H,54,60)(H,58,59)(H,61,62)/t41-/m1/s1
InChIKey
YHTUDSLZNMWYFC-VQJSHJPSSA-N
Compound name
(2R)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.3418 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.34908 279.3
[M+Na]+ 952.33102 289.5
[M-H]- 928.33452 282.3
[M+NH4]+ 947.37562 284.9
[M+K]+ 968.30496 281.9
[M+H-H2O]+ 912.33906 258.2
[M+HCOO]- 974.34000 285.2
[M+CH3COO]- 988.35565 287.7
[M+Na-2H]- 950.31647 295.1
[M]+ 929.34125 323.1
[M]- 929.34235 323.1
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.