CID 6478306

Chembl97230

Structural Information

Molecular Formula
C29H43N5O7
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)[C@H](C)NC(=O)C
InChI
InChI=1S/C29H43N5O7/c1-6-41-26(37)15-13-22(12-14-25(30)36)32-28(39)24(17-21-10-8-7-9-11-21)34-29(40)23(16-18(2)3)33-27(38)19(4)31-20(5)35/h7-11,13,15,18-19,22-24H,6,12,14,16-17H2,1-5H3,(H2,30,36)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/b15-13+/t19-,22-,23-,24-/m0/s1
InChIKey
WOQSJWHPQHQEFU-BGNJKYINSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.3162 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.32348 223.3
[M+Na]+ 596.30542 242.6
[M-H]- 572.30892 239.7
[M+NH4]+ 591.35002 237.5
[M+K]+ 612.27936 234.6
[M+H-H2O]+ 556.31346 226.8
[M+HCOO]- 618.31440 210.2
[M+CH3COO]- 632.33005 270.8
[M+Na-2H]- 594.29087 218.4
[M]+ 573.31565 212.6
[M]- 573.31675 212.6
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.