CID 15954587

Ch3c(o)-achpa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C27H41N3O6
SMILES
CC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C27H41N3O6/c1-19(31)29-23(17-21-11-6-3-7-12-21)24(32)18-25(33)30-22(14-15-26(34)35)27(36)28-16-8-13-20-9-4-2-5-10-20/h2,4-5,9-10,21-24,32H,3,6-8,11-18H2,1H3,(H,28,36)(H,29,31)(H,30,33)(H,34,35)/t22-,23-,24-/m0/s1
InChIKey
KUXMYMKEDXIWPA-HJOGWXRNSA-N
Compound name
(4S)-4-[[(3S,4S)-4-acetamido-5-cyclohexyl-3-hydroxypentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.29953 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.30681 222.6
[M+Na]+ 526.28875 215.5
[M-H]- 502.29225 222.5
[M+NH4]+ 521.33335 224.8
[M+K]+ 542.26269 214.4
[M+H-H2O]+ 486.29679 212.8
[M+HCOO]- 548.29773 233.3
[M+CH3COO]- 562.31338 246.7
[M+Na-2H]- 524.27420 214.4
[M]+ 503.29898 217.3
[M]- 503.30008 217.3
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.