CID 501787

Phch2-o-co-asn-(2s, 3s)-ahpba-hyz(bzl)-tbu

Structural Information

Molecular Formula
C38H47N5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H47N5O8/c1-38(2,3)42-35(47)31-20-28(50-23-26-15-9-5-10-16-26)22-43(31)36(48)33(45)29(19-25-13-7-4-8-14-25)40-34(46)30(21-32(39)44)41-37(49)51-24-27-17-11-6-12-18-27/h4-18,28-31,33,45H,19-24H2,1-3H3,(H2,39,44)(H,40,46)(H,41,49)(H,42,47)/t28-,29+,30+,31+,33+/m1/s1
InChIKey
JNLCEYQZXINTRX-PIXGQMGXSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.34247 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.34975 256.5
[M+Na]+ 724.33169 247.4
[M-H]- 700.33519 263.3
[M+NH4]+ 719.37629 250.5
[M+K]+ 740.30563 249.4
[M+H-H2O]+ 684.33973 245.2
[M+HCOO]- 746.34067 266.7
[M+CH3COO]- 760.35632 284.7
[M+Na-2H]- 722.31714 278.9
[M]+ 701.34192 254.3
[M]- 701.34302 254.3
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.