CID 5327594

Bdbm1226

Structural Information

Molecular Formula
C49H56N6O7
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)CNC(=O)NC5=CC=CC=C5)O)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C49H56N6O7/c1-49(2,3)44(55-48(61)62-31-35-17-9-5-10-18-35)46(59)53-39(27-32-15-7-4-8-16-32)43(57)42(45(58)54-41-38-22-14-13-19-36(38)28-40(41)56)50-29-33-23-25-34(26-24-33)30-51-47(60)52-37-20-11-6-12-21-37/h4-26,39-44,50,56-57H,27-31H2,1-3H3,(H,53,59)(H,54,58)(H,55,61)(H2,51,52,60)/t39-,40+,41-,42+,43+,44+/m0/s1
InChIKey
CSFPNQJJEPLDBF-JRXVVQCLSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenyl-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]methylamino]pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.421 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.42828 278.9
[M+Na]+ 863.41022 286.2
[M-H]- 839.41372 284.8
[M+NH4]+ 858.45482 284.7
[M+K]+ 879.38416 281.9
[M+H-H2O]+ 823.41826 254.9
[M+HCOO]- 885.41920 285.0
[M+CH3COO]- 899.43485 287.5
[M+Na-2H]- 861.39567 310.2
[M]+ 840.42045 325.2
[M]- 840.42155 325.2
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.