CID 468993

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

Structural Information

Molecular Formula
C39H54N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)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/C39H54N6O10/c1-6-24(4)32(36(50)43-31(23(2)3)38(52)54-5)44-35(49)29-18-13-19-45(29)37(51)33(47)27(20-25-14-9-7-10-15-25)41-34(48)28(21-30(40)46)42-39(53)55-22-26-16-11-8-12-17-26/h7-12,14-17,23-24,27-29,31-33,47H,6,13,18-22H2,1-5H3,(H2,40,46)(H,41,48)(H,42,53)(H,43,50)(H,44,49)/t24-,27-,28-,29-,31-,32-,33-/m0/s1
InChIKey
XVFXESPOILVUDH-ITPBOWLFSA-N
Compound name
methyl (2S)-2-[[(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-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

766.39014 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.39742 269.0
[M+Na]+ 789.37936 269.1
[M-H]- 765.38286 274.2
[M+NH4]+ 784.42396 272.1
[M+K]+ 805.35330 264.2
[M+H-H2O]+ 749.38740 245.3
[M+HCOO]- 811.38834 272.7
[M+CH3COO]- 825.40399 301.3
[M+Na-2H]- 787.36481 299.1
[M]+ 766.38959 309.3
[M]- 766.39069 309.3
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.