CID 501912

Ethyl (4s)-7-amino-4-[[(2s)-2-[[(2s)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-heptanoate

Structural Information

Molecular Formula
C32H44N4O7
SMILES
CCOC(=O)CC[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H44N4O7/c1-4-42-29(38)18-16-25(15-17-28(33)37)34-30(39)27(20-23-11-7-5-8-12-23)35-31(40)26(19-22(2)3)36-32(41)43-21-24-13-9-6-10-14-24/h5-14,22,25-27H,4,15-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27-/m0/s1
InChIKey
PWDKFILSULMGCZ-QKDODKLFSA-N
Compound name
ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.321 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.32828 248.3
[M+Na]+ 619.31022 241.4
[M-H]- 595.31372 250.9
[M+NH4]+ 614.35482 236.5
[M+K]+ 635.28416 242.4
[M+H-H2O]+ 579.31826 236.7
[M+HCOO]- 641.31920 221.0
[M+CH3COO]- 655.33485 270.3
[M+Na-2H]- 617.29567 238.9
[M]+ 596.32045 250.0
[M]- 596.32155 250.0
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.