CID 502968

Phch2ch2co-n-me-val-ile-nhch[ch2co-n(et)2]-co-asp-leu-oh

Structural Information

Molecular Formula
C39H62N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(CC)CC)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)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C39H62N6O10/c1-10-25(8)33(43-38(53)34(24(6)7)44(9)30(46)19-18-26-16-14-13-15-17-26)37(52)41-27(21-31(47)45(11-2)12-3)35(50)40-28(22-32(48)49)36(51)42-29(39(54)55)20-23(4)5/h13-17,23-25,27-29,33-34H,10-12,18-22H2,1-9H3,(H,40,50)(H,41,52)(H,42,51)(H,43,53)(H,48,49)(H,54,55)/t25-,27?,28-,29-,33-,34-/m0/s1
InChIKey
BAIZUQQHSGZHBL-KTRKGMDOSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-(diethylamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.45276 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.46004 275.2
[M+Na]+ 797.44198 273.3
[M-H]- 773.44548 283.0
[M+NH4]+ 792.48658 273.6
[M+K]+ 813.41592 264.7
[M+H-H2O]+ 757.45002 253.6
[M+HCOO]- 819.45096 215.2
[M+CH3COO]- 833.46661 311.6
[M+Na-2H]- 795.42743 314.8
[M]+ 774.45221 320.4
[M]- 774.45331 320.4
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.