CID 6478163

Chembl97278

Structural Information

Molecular Formula
C35H46N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OC2CCCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H46N4O7/c1-24(2)21-29(39-35(44)45-23-26-13-7-4-8-14-26)34(43)38-30(22-25-11-5-3-6-12-25)33(42)37-27(17-19-31(36)40)18-20-32(41)46-28-15-9-10-16-28/h3-8,11-14,18,20,24,27-30H,9-10,15-17,19,21-23H2,1-2H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b20-18+/t27-,29-,30-/m0/s1
InChIKey
NIFUNSHVWJAHCD-QAZJKWRWSA-N
Compound name
cyclopentyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.3367 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34398 253.9
[M+Na]+ 657.32592 244.5
[M-H]- 633.32942 259.1
[M+NH4]+ 652.37052 252.5
[M+K]+ 673.29986 245.0
[M+H-H2O]+ 617.33396 242.7
[M+HCOO]- 679.33490 267.3
[M+CH3COO]- 693.35055 274.2
[M+Na-2H]- 655.31137 242.7
[M]+ 634.33615 251.4
[M]- 634.33725 251.4
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.