CID 464515

Cbz-asn-[phe-chohch2)-pro]-ile-phe-oh

Structural Information

Molecular Formula
C42H56N6O8
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C2CCCN2C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C42H56N6O8/c1-3-28(2)38(41(54)44-32(26-49)22-29-14-7-4-8-15-29)47-40(53)35-20-13-21-48(35)25-36(50)33(23-30-16-9-5-10-17-30)45-39(52)34(24-37(43)51)46-42(55)56-27-31-18-11-6-12-19-31/h4-12,14-19,28,32-36,38,49-50H,3,13,20-27H2,1-2H3,(H2,43,51)(H,44,54)(H,45,52)(H,46,55)(H,47,53)/t28?,32?,33-,34?,35?,36-,38?/m0/s1
InChIKey
OLOSQJWRRPRMAT-PVBCUSDXSA-N
Compound name
benzyl N-[4-amino-1-[[(2S,3S)-3-hydroxy-4-[2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.41595 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.42323 271.0
[M+Na]+ 795.40517 273.9
[M-H]- 771.40867 274.8
[M+NH4]+ 790.44977 274.7
[M+K]+ 811.37911 269.6
[M+H-H2O]+ 755.41321 246.7
[M+HCOO]- 817.41415 275.2
[M+CH3COO]- 831.42980 299.7
[M+Na-2H]- 793.39062 299.6
[M]+ 772.41540 311.9
[M]- 772.41650 311.9
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.