CID 502970

Phch2ch2co-n-me-val-ile-nhch[ch2co-pyrrolidino]-co-asp-leu-oh

Structural Information

Molecular Formula
C39H60N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N1CCCC1)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)CCC2=CC=CC=C2
InChI
InChI=1S/C39H60N6O10/c1-8-25(6)33(43-38(53)34(24(4)5)44(7)30(46)17-16-26-14-10-9-11-15-26)37(52)41-27(21-31(47)45-18-12-13-19-45)35(50)40-28(22-32(48)49)36(51)42-29(39(54)55)20-23(2)3/h9-11,14-15,23-25,27-29,33-34H,8,12-13,16-22H2,1-7H3,(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
KZWIHTMRZPTHAE-KTRKGMDOSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.4371 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.44438 269.8
[M+Na]+ 795.42632 268.0
[M-H]- 771.42982 276.3
[M+NH4]+ 790.47092 272.7
[M+K]+ 811.40026 262.5
[M+H-H2O]+ 755.43436 246.7
[M+HCOO]- 817.43530 273.2
[M+CH3COO]- 831.45095 304.6
[M+Na-2H]- 793.41177 302.0
[M]+ 772.43655 311.3
[M]- 772.43765 311.3
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.