CID 5481004

Chembl1790647

Structural Information

Molecular Formula
C34H53N5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC=C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H53N5O8/c1-11-18-39(20-26(40)37-28(22(5)12-2)30(42)38-27(21(3)4)32(44)46-10)31(43)25(19-24-16-14-13-15-17-24)36-29(41)23(6)35-33(45)47-34(7,8)9/h11,13-17,21-23,25,27-28H,1,12,18-20H2,2-10H3,(H,35,45)(H,36,41)(H,37,40)(H,38,42)/t22-,23-,25-,27-,28-/m0/s1
InChIKey
SNIZIQRDTSWDJD-DRSPUALDSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3894 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.39668 237.1
[M+Na]+ 682.37862 256.9
[M-H]- 658.38212 258.3
[M+NH4]+ 677.42322 259.5
[M+K]+ 698.35256 253.4
[M+H-H2O]+ 642.38666 241.3
[M+HCOO]- 704.38760 220.9
[M+CH3COO]- 718.40325 288.7
[M+Na-2H]- 680.36407 233.1
[M]+ 659.38885 231.8
[M]- 659.38995 231.8
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.