CID 6478162

Chembl94740

Structural Information

Molecular Formula
C33H44N4O7
SMILES
CCOC(=O)/C(=C/[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)/C
InChI
InChI=1S/C33H44N4O7/c1-5-43-32(41)23(4)19-26(16-17-29(34)38)35-30(39)28(20-24-12-8-6-9-13-24)36-31(40)27(18-22(2)3)37-33(42)44-21-25-14-10-7-11-15-25/h6-15,19,22,26-28H,5,16-18,20-21H2,1-4H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,42)/b23-19+/t26-,27-,28-/m0/s1
InChIKey
NYMVFEUCNGGZSR-NSWLIHDFSA-N
Compound name
ethyl (E,4S)-7-amino-2-methyl-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

2
References

0
Patents

608.321 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.32828 251.7
[M+Na]+ 631.31022 244.6
[M-H]- 607.31372 254.3
[M+NH4]+ 626.35482 238.2
[M+K]+ 647.28416 245.6
[M+H-H2O]+ 591.31826 240.4
[M+HCOO]- 653.31920 219.1
[M+CH3COO]- 667.33485 272.7
[M+Na-2H]- 629.29567 240.8
[M]+ 608.32045 252.5
[M]- 608.32155 252.5
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.