CID 473131

Ahpba 34a

Structural Information

Molecular Formula
C33H45N5O9
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)(OC)OC
InChI
InChI=1S/C33H45N5O9/c1-32(2,3)37-29(42)25-18-33(45-4,46-5)20-38(25)30(43)27(40)23(16-21-12-8-6-9-13-21)35-28(41)24(17-26(34)39)36-31(44)47-19-22-14-10-7-11-15-22/h6-15,23-25,27,40H,16-20H2,1-5H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t23-,24-,25-,27-/m0/s1
InChIKey
MFTLDLOTMWJFBA-XLXZRNDBSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4,4-dimethoxypyrrolidin-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

1
References

1
Patents

655.3217 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.32898 247.1
[M+Na]+ 678.31092 240.5
[M-H]- 654.31442 251.4
[M+NH4]+ 673.35552 245.7
[M+K]+ 694.28486 244.4
[M+H-H2O]+ 638.31896 238.4
[M+HCOO]- 700.31990 258.1
[M+CH3COO]- 714.33555 276.3
[M+Na-2H]- 676.29637 264.7
[M]+ 655.32115 269.5
[M]- 655.32225 269.5
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

patents stripe