CID 502980

Dat-n-me-val-ile-nhch[ch2co-morpholino]-co-asp-leu-oh

Structural Information

Molecular Formula
C38H58N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N1CCOCC1)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)CC2=CC=C(C=C2)O
InChI
InChI=1S/C38H58N6O12/c1-8-23(6)32(42-37(53)33(22(4)5)43(7)29(46)18-24-9-11-25(45)12-10-24)36(52)40-26(19-30(47)44-13-15-56-16-14-44)34(50)39-27(20-31(48)49)35(51)41-28(38(54)55)17-21(2)3/h9-12,21-23,26-28,32-33,45H,8,13-20H2,1-7H3,(H,39,50)(H,40,52)(H,41,51)(H,42,53)(H,48,49)(H,54,55)/t23-,26?,27-,28-,32-,33-/m0/s1
InChIKey
SCXDAKLGDOCSTR-RXMJVLLPSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.41125 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.41853 278.4
[M+Na]+ 813.40047 274.1
[M-H]- 789.40397 283.5
[M+NH4]+ 808.44507 280.1
[M+K]+ 829.37441 267.4
[M+H-H2O]+ 773.40851 256.9
[M+HCOO]- 835.40945 280.5
[M+CH3COO]- 849.42510 308.8
[M+Na-2H]- 811.38592 313.8
[M]+ 790.41070 316.1
[M]- 790.41180 316.1
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.