CID 5327581

Bdbm1213

Structural Information

Molecular Formula
C44H52N6O6
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)CCC5=NC6=CC=CC=C6N5
InChI
InChI=1S/C44H52N6O6/c1-44(2,3)41(49-37(52)23-22-36-46-32-16-10-11-17-33(32)47-36)43(55)48-34(24-27-12-6-5-7-13-27)40(53)39(45-26-28-18-20-30(56-4)21-19-28)42(54)50-38-31-15-9-8-14-29(31)25-35(38)51/h5-21,34-35,38-41,45,51,53H,22-26H2,1-4H3,(H,46,47)(H,48,55)(H,49,52)(H,50,54)/t34-,35+,38-,39+,40+,41+/m0/s1
InChIKey
AEJMIBHXONFIJT-SZSCFNLPSA-N
Compound name
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.39484 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.40212 260.1
[M+Na]+ 783.38406 268.4
[M-H]- 759.38756 263.0
[M+NH4]+ 778.42866 265.1
[M+K]+ 799.35800 264.4
[M+H-H2O]+ 743.39210 237.6
[M+HCOO]- 805.39304 265.9
[M+CH3COO]- 819.40869 293.8
[M+Na-2H]- 781.36951 278.9
[M]+ 760.39429 300.7
[M]- 760.39539 300.7
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.