CID 502987

Ac-val-ile-asp-(nhch2ch2ph)-asp-leu-oh

Structural Information

Molecular Formula
C35H54N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)NCCC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C35H54N6O10/c1-8-21(6)30(41-33(48)29(20(4)5)37-22(7)42)34(49)39-24(17-27(43)36-15-14-23-12-10-9-11-13-23)31(46)38-25(18-28(44)45)32(47)40-26(35(50)51)16-19(2)3/h9-13,19-21,24-26,29-30H,8,14-18H2,1-7H3,(H,36,43)(H,37,42)(H,38,46)(H,39,49)(H,40,47)(H,41,48)(H,44,45)(H,50,51)/t21-,24-,25-,26-,29-,30-/m0/s1
InChIKey
UYUXEGWXTDWHTG-YMPWGIFLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.39014 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.39742 261.7
[M+Na]+ 741.37936 259.6
[M-H]- 717.38286 267.6
[M+NH4]+ 736.42396 264.5
[M+K]+ 757.35330 253.3
[M+H-H2O]+ 701.38740 240.2
[M+HCOO]- 763.38834 265.2
[M+CH3COO]- 777.40399 298.0
[M+Na-2H]- 739.36481 299.8
[M]+ 718.38959 302.5
[M]- 718.39069 302.5
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.