CID 6481516

(2s)-2-[[2-[[3-[[(2s)-2-[[(2r)-3-tert-butoxy-2-(isobutoxycarbonylamino)-3-oxo-propanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C34H51N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(=O)OC(C)(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C34H51N5O11/c1-9-13-22(27(41)30(44)35-17-24(40)38-25(31(45)46)21-14-11-10-12-15-21)36-28(42)23(16-19(2)3)37-29(43)26(32(47)50-34(6,7)8)39-33(48)49-18-20(4)5/h10-12,14-15,19-20,22-23,25-26H,9,13,16-18H2,1-8H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,48)(H,45,46)/t22?,23-,25-,26+/m0/s1
InChIKey
CAKQOTRHOACWHS-FRCXDPLSSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)-3-oxopropanoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.3585 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.36578 236.5
[M+Na]+ 728.34772 253.3
[M-H]- 704.35122 259.5
[M+NH4]+ 723.39232 257.8
[M+K]+ 744.32166 250.2
[M+H-H2O]+ 688.35576 239.2
[M+HCOO]- 750.35670 215.2
[M+CH3COO]- 764.37235 291.4
[M+Na-2H]- 726.33317 284.5
[M]+ 705.35795 231.1
[M]- 705.35905 231.1
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.