CID 503000

Phch2ch2co-n-me-val-ile-asp(pyrrolidino)-asp-nhch2ch2c(ch3)3

Structural Information

Molecular Formula
C39H62N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C39H62N6O8/c1-9-26(4)33(43-38(53)34(25(2)3)44(8)30(46)18-17-27-15-11-10-12-16-27)37(52)42-28(23-31(47)45-21-13-14-22-45)36(51)41-29(24-32(48)49)35(50)40-20-19-39(5,6)7/h10-12,15-16,25-26,28-29,33-34H,9,13-14,17-24H2,1-8H3,(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,48,49)/t26-,28-,29-,33-,34-/m0/s1
InChIKey
RIANDNQNJCXVOI-YTYIDKSRSA-N
Compound name
(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.4629 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.47018 246.0
[M+Na]+ 765.45212 268.4
[M-H]- 741.45562 267.1
[M+NH4]+ 760.49672 268.5
[M+K]+ 781.42606 263.5
[M+H-H2O]+ 725.46016 251.2
[M+HCOO]- 787.46110 228.7
[M+CH3COO]- 801.47675 300.6
[M+Na-2H]- 763.43757 293.3
[M]+ 742.46235 241.0
[M]- 742.46345 241.0
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.