CID 487447

Ac-norleu-val-ile-phenylgly-asp-cys-nh2

Structural Information

Molecular Formula
C34H53N7O9S
SMILES
CCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(C1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)C
InChI
InChI=1S/C34H53N7O9S/c1-7-9-15-22(36-20(6)42)30(46)39-26(18(3)4)32(48)40-27(19(5)8-2)33(49)41-28(21-13-11-10-12-14-21)34(50)37-23(16-25(43)44)31(47)38-24(17-51)29(35)45/h10-14,18-19,22-24,26-28,51H,7-9,15-17H2,1-6H3,(H2,35,45)(H,36,42)(H,37,50)(H,38,47)(H,39,46)(H,40,48)(H,41,49)(H,43,44)/t19-,22-,23-,24-,26-,27-,28?/m0/s1
InChIKey
LEQXSBKXCZXUCU-PNJHSLLPSA-N
Compound name
(3S)-3-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]-4-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.36255 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.36983 266.8
[M+Na]+ 758.35177 266.4
[M-H]- 734.35527 273.2
[M+NH4]+ 753.39637 270.7
[M+K]+ 774.32571 260.4
[M+H-H2O]+ 718.35981 246.4
[M+HCOO]- 780.36075 271.2
[M+CH3COO]- 794.37640 302.3
[M+Na-2H]- 756.33722 306.6
[M]+ 735.36200 314.5
[M]- 735.36310 314.5
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.