CID 6480019

(2e)-3-(4-{[(4-{[(2-{4-[2-({2-[(4-benzoylbenzoyl)amino]ethyl}amino)-2-oxoethoxy]phenyl}-1-cyclohexyl-1h-benzimidazol-5-yl)carbonyl]amino}-1-{5-[(3ar,6as)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}piperidin-4-yl)carbonyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C63H67N9O10S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCN(CC4)C(=O)CCCCC5[C@H]6[C@@H](CS5)NC(=O)N6)C(=O)NC7=CC=C(C=C7)/C=C/C(=O)O)N=C2C8=CC=C(C=C8)OCC(=O)NCCNC(=O)C9=CC=C(C=C9)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C63H67N9O10S/c73-53(64-33-34-65-59(78)44-20-18-42(19-21-44)57(77)41-9-3-1-4-10-41)38-82-48-27-22-43(23-28-48)58-67-49-37-45(24-29-51(49)72(58)47-11-5-2-6-12-47)60(79)70-63(61(80)66-46-25-15-40(16-26-46)17-30-55(75)76)31-35-71(36-32-63)54(74)14-8-7-13-52-56-50(39-83-52)68-62(81)69-56/h1,3-4,9-10,15-30,37,47,50,52,56H,2,5-8,11-14,31-36,38-39H2,(H,64,73)(H,65,78)(H,66,80)(H,70,79)(H,75,76)(H2,68,69,81)/b30-17+/t50-,52?,56-/m1/s1
InChIKey
SHDAYMQLVYTAMM-XMHOUZTFSA-N
Compound name
(E)-3-[4-[[1-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-4-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1141.4731 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1142.4804 289.6
[M+Na]+ 1164.4623 298.4
[M-H]- 1140.4658 291.2
[M+NH4]+ 1159.5069 294.0
[M+K]+ 1180.4363 292.6
[M+H-H2O]+ 1124.4704 265.6
[M+HCOO]- 1186.4713 294.0
[M+CH3COO]- 1200.4870 296.0
[M+Na-2H]- 1162.4478 303.2
[M]+ 1141.4726 330.2
[M]- 1141.4736 330.2
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.