CID 5274932

Desamino-tyrval-ile-asn-asp-leu

Structural Information

Molecular Formula
C34H52N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)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)NC(=O)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C34H52N6O11/c1-7-19(6)29(40-32(48)28(18(4)5)39-26(43)13-10-20-8-11-21(41)12-9-20)33(49)37-22(15-25(35)42)30(46)36-23(16-27(44)45)31(47)38-24(34(50)51)14-17(2)3/h8-9,11-12,17-19,22-24,28-29,41H,7,10,13-16H2,1-6H3,(H2,35,42)(H,36,46)(H,37,49)(H,38,47)(H,39,43)(H,40,48)(H,44,45)(H,50,51)/t19-,22-,23-,24-,28-,29-/m0/s1
InChIKey
UICNAXMDMDBYMN-BHGWZREYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.3694 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.37668 260.7
[M+Na]+ 743.35862 258.0
[M-H]- 719.36212 266.5
[M+NH4]+ 738.40322 263.3
[M+K]+ 759.33256 252.7
[M+H-H2O]+ 703.36666 239.4
[M+HCOO]- 765.36760 264.0
[M+CH3COO]- 779.38325 298.1
[M+Na-2H]- 741.34407 299.0
[M]+ 720.36885 299.4
[M]- 720.36995 299.4
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.