CID 487459

Ac-ivi(ala-1-naphthyl)d-(+/-)abu

Structural Information

Molecular Formula
C39H56N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC)C(=O)O)NC(=O)C
InChI
InChI=1S/C39H56N6O10/c1-9-21(6)31(40-23(8)46)36(51)43-30(20(4)5)35(50)44-32(22(7)10-2)37(52)45-33(26-18-14-16-24-15-12-13-17-25(24)26)38(53)42-28(19-29(47)48)34(49)41-27(11-3)39(54)55/h12-18,20-22,27-28,30-33H,9-11,19H2,1-8H3,(H,40,46)(H,41,49)(H,42,53)(H,43,51)(H,44,50)(H,45,52)(H,47,48)(H,54,55)/t21-,22-,27?,28-,30-,31-,32-,33-/m0/s1
InChIKey
HXYLKDLVPBJONN-NPOYCONTSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-naphthalen-1-ylacetyl]amino]-4-(1-carboxypropylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.40576 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.41304 270.8
[M+Na]+ 791.39498 269.2
[M-H]- 767.39848 278.0
[M+NH4]+ 786.43958 274.3
[M+K]+ 807.36892 262.6
[M+H-H2O]+ 751.40302 249.0
[M+HCOO]- 813.40396 274.8
[M+CH3COO]- 827.41961 308.9
[M+Na-2H]- 789.38043 309.7
[M]+ 768.40521 316.0
[M]- 768.40631 316.0
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.