CID 3006650

Ac-ile-cha-abu-(coconh)-tyr(och3)-oh

Structural Information

Molecular Formula
C33H48N4O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC)C(=O)C(=O)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)NC(=O)C
InChI
InChI=1S/C33H48N4O9/c1-6-19(3)27(34-20(4)38)31(42)36-25(17-21-11-9-8-10-12-21)30(41)35-24(7-2)28(39)29(40)32(43)37-26(33(44)45)18-22-13-15-23(46-5)16-14-22/h13-16,19,21,24-27H,6-12,17-18H2,1-5H3,(H,34,38)(H,35,41)(H,36,42)(H,37,43)(H,44,45)/t19-,24?,25-,26-,27-/m0/s1
InChIKey
CJWQARQWBAGLBV-YEIGCJJTSA-N
Compound name
(2S)-2-[[4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2,3-dioxohexanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.3421 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.34938 234.7
[M+Na]+ 667.33132 252.2
[M-H]- 643.33482 251.2
[M+NH4]+ 662.37592 251.4
[M+K]+ 683.30526 245.3
[M+H-H2O]+ 627.33936 240.0
[M+HCOO]- 689.34030 224.4
[M+CH3COO]- 703.35595 280.7
[M+Na-2H]- 665.31677 228.6
[M]+ 644.34155 227.0
[M]- 644.34265 227.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.