CID 3005969

Phch2ch2co-n-me-val-ile-asp(pyrrolidino)-.psi.(csnh)asp-leu-oh

Structural Information

Molecular Formula
C39H60N6O9S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=S)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/C39H60N6O9S/c1-8-25(6)33(43-37(52)34(24(4)5)44(7)30(46)17-16-26-14-10-9-11-15-26)36(51)40-28(21-31(47)45-18-12-13-19-45)38(55)42-27(22-32(48)49)35(50)41-29(39(53)54)20-23(2)3/h9-11,14-15,23-25,27-29,33-34H,8,12-13,16-22H2,1-7H3,(H,40,51)(H,41,50)(H,42,55)(H,43,52)(H,48,49)(H,53,54)/t25-,27-,28-,29-,33-,34-/m0/s1
InChIKey
IGUHRHGDFUTGDW-CIPTUXSLSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanethioyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.41425 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.42153 269.6
[M+Na]+ 811.40347 270.2
[M-H]- 787.40697 276.9
[M+NH4]+ 806.44807 273.8
[M+K]+ 827.37741 263.6
[M+H-H2O]+ 771.41151 247.8
[M+HCOO]- 833.41245 274.2
[M+CH3COO]- 847.42810 304.9
[M+Na-2H]- 809.38892 302.8
[M]+ 788.41370 317.6
[M]- 788.41480 317.6
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.