CID 129909014

Chembl3884008

Structural Information

Molecular Formula
C66H68Cl2N8O15
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC(=C(C=C3)NC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NC4=C(C=C(C=C4)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)O)OCC7=CC=C(C=C7)Cl)OCC8=CC=C(C=C8)Cl
InChI
InChI=1S/C66H68Cl2N8O15/c67-47-15-9-41(10-16-47)39-90-57-35-43(63(81)75-55(65(83)84)33-45-37-71-51-7-3-1-5-49(45)51)13-19-53(57)73-61(79)23-21-59(77)69-25-27-87-29-31-89-32-30-88-28-26-70-60(78)22-24-62(80)74-54-20-14-44(36-58(54)91-40-42-11-17-48(68)18-12-42)64(82)76-56(66(85)86)34-46-38-72-52-8-4-2-6-50(46)52/h1-20,35-38,55-56,71-72H,21-34,39-40H2,(H,69,77)(H,70,78)(H,73,79)(H,74,80)(H,75,81)(H,76,82)(H,83,84)(H,85,86)/t55-,56-/m0/s1
InChIKey
CTAAWFXPDQMVID-ATMVKLMESA-N
Compound name
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[(4-chlorophenyl)methoxy]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1282.4181 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1283.4254 303.9
[M+Na]+ 1305.4073 310.8
[M-H]- 1281.4108 311.5
[M+NH4]+ 1300.4519 309.4
[M+K]+ 1321.3813 305.2
[M+H-H2O]+ 1265.4154 280.5
[M+HCOO]- 1327.4163 308.9
[M+CH3COO]- 1341.4320 310.5
[M+Na-2H]- 1303.3928 331.4
[M]+ 1282.4176 347.2
[M]- 1282.4186 347.2
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.