CID 6478223

Chembl20259

Structural Information

Molecular Formula
C33H44N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H44N4O7/c1-5-43-30(39)19-17-26(16-18-29(38)34-4)35-31(40)28(21-24-12-8-6-9-13-24)36-32(41)27(20-23(2)3)37-33(42)44-22-25-14-10-7-11-15-25/h6-15,17,19,23,26-28H,5,16,18,20-22H2,1-4H3,(H,34,38)(H,35,40)(H,36,41)(H,37,42)/b19-17+/t26-,27-,28-/m0/s1
InChIKey
LNWHKNGBDXOAAK-OEHSNOHSSA-N
Compound name
ethyl (E,4S)-7-(methylamino)-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 244.8
[M-H]- 607.31372 254.7
[M+NH4]+ 626.35482 244.4
[M+K]+ 647.28416 245.3
[M+H-H2O]+ 591.31826 240.0
[M+HCOO]- 653.31920 228.8
[M+CH3COO]- 667.33485 271.6
[M+Na-2H]- 629.29567 242.9
[M]+ 608.32045 253.9
[M]- 608.32155 253.9
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.