CID 5327593

Bdbm1225

Structural Information

Molecular Formula
C44H53N5O7
SMILES
CC(=O)NCC1=CC=C(C=C1)CN[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C44H53N5O7/c1-28(50)45-25-30-19-21-31(22-20-30)26-46-38(41(53)48-37-34-18-12-11-17-33(34)24-36(37)51)39(52)35(23-29-13-7-5-8-14-29)47-42(54)40(44(2,3)4)49-43(55)56-27-32-15-9-6-10-16-32/h5-22,35-40,46,51-52H,23-27H2,1-4H3,(H,45,50)(H,47,54)(H,48,53)(H,49,55)/t35-,36+,37-,38+,39+,40+/m0/s1
InChIKey
IEUIJGWCRLTETI-QAQBJLFZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-[[4-(acetamidomethyl)phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-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

763.3945 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.40178 268.1
[M+Na]+ 786.38372 274.7
[M-H]- 762.38722 273.2
[M+NH4]+ 781.42832 273.3
[M+K]+ 802.35766 269.9
[M+H-H2O]+ 746.39176 245.4
[M+HCOO]- 808.39270 274.0
[M+CH3COO]- 822.40835 299.2
[M+Na-2H]- 784.36917 297.6
[M]+ 763.39395 310.4
[M]- 763.39505 310.4
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.