CID 480069

Chembl97189

Structural Information

Molecular Formula
C28H47N5O5
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C28H47N5O5/c1-17(2)15-33(32-28(38)26(19(5)6)30-21(8)35)16-24(36)23(14-22-12-10-9-11-13-22)31-27(37)25(18(3)4)29-20(7)34/h9-13,17-19,23-26,36H,14-16H2,1-8H3,(H,29,34)(H,30,35)(H,31,37)(H,32,38)/t23-,24-,25-,26-/m0/s1
InChIKey
BDFLDZUHSDGTRV-CQJMVLFOSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.3577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.36498 225.5
[M+Na]+ 556.34692 244.7
[M-H]- 532.35042 240.6
[M+NH4]+ 551.39152 239.7
[M+K]+ 572.32086 238.6
[M+H-H2O]+ 516.35496 229.6
[M+HCOO]- 578.35590 208.8
[M+CH3COO]- 592.37155 268.2
[M+Na-2H]- 554.33237 226.3
[M]+ 533.35715 215.7
[M]- 533.35825 215.7
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.