CID 471409

Z-asn-(2s,3s)-ahpba-pro-ile-ome

Structural Information

Molecular Formula
C34H45N5O9
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C34H45N5O9/c1-4-21(2)28(33(45)47-3)38-31(43)26-16-11-17-39(26)32(44)29(41)24(18-22-12-7-5-8-13-22)36-30(42)25(19-27(35)40)37-34(46)48-20-23-14-9-6-10-15-23/h5-10,12-15,21,24-26,28-29,41H,4,11,16-20H2,1-3H3,(H2,35,40)(H,36,42)(H,37,46)(H,38,43)/t21-,24-,25-,26-,28-,29-/m0/s1
InChIKey
TUDFEPLMXGLLJY-JIPGPKKKSA-N
Compound name
methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.3217 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.32898 251.8
[M+Na]+ 690.31092 251.8
[M-H]- 666.31442 253.1
[M+NH4]+ 685.35552 247.3
[M+K]+ 706.28486 246.1
[M+H-H2O]+ 650.31896 241.4
[M+HCOO]- 712.31990 254.1
[M+CH3COO]- 726.33555 279.8
[M+Na-2H]- 688.29637 276.1
[M]+ 667.32115 285.2
[M]- 667.32225 285.2
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.