CID 453517

Bdbm1263

Structural Information

Molecular Formula
C35H42N4O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC4=CC=CC=C4N3)C(=O)N)O
InChI
InChI=1S/C35H42N4O5/c1-35(2,3)44-34(43)39-29(19-24-14-8-5-9-15-24)31(40)21-26(18-23-12-6-4-7-13-23)33(42)38-30(32(36)41)22-27-20-25-16-10-11-17-28(25)37-27/h4-17,20,26,29-31,37,40H,18-19,21-22H2,1-3H3,(H2,36,41)(H,38,42)(H,39,43)/t26-,29+,30+,31+/m1/s1
InChIKey
PNVCFXPLGXQKBQ-DEGSFCBCSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.3155 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.32278 242.1
[M+Na]+ 621.30472 237.4
[M-H]- 597.30822 246.4
[M+NH4]+ 616.34932 241.6
[M+K]+ 637.27866 235.1
[M+H-H2O]+ 581.31276 231.7
[M+HCOO]- 643.31370 253.4
[M+CH3COO]- 657.32935 263.1
[M+Na-2H]- 619.29017 238.0
[M]+ 598.31495 240.7
[M]- 598.31605 240.7
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.