CID 455968

L-phe-l-val-ome urea deriv.

Structural Information

Molecular Formula
C31H42N4O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C31H42N4O7/c1-19(2)25(29(38)41-5)34-27(36)23(17-21-13-9-7-10-14-21)32-31(40)33-24(18-22-15-11-8-12-16-22)28(37)35-26(20(3)4)30(39)42-6/h7-16,19-20,23-26H,17-18H2,1-6H3,(H,34,36)(H,35,37)(H2,32,33,40)/t23-,24-,25-,26-/m0/s1
InChIKey
SVONIGNIRQRPAE-CQJMVLFOSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-phenylpropanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.30536 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.31264 243.7
[M+Na]+ 605.29458 236.9
[M-H]- 581.29808 247.2
[M+NH4]+ 600.33918 239.9
[M+K]+ 621.26852 239.9
[M+H-H2O]+ 565.30262 233.0
[M+HCOO]- 627.30356 217.1
[M+CH3COO]- 641.31921 269.1
[M+Na-2H]- 603.28003 233.6
[M]+ 582.30481 244.9
[M]- 582.30591 244.9
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.