CID 480067

(2s)-2-amino-n-[(1s,2s)-3-[[[(2s)-2-amino-3-methyl-butanoyl]amino]-benzyl-amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C27H41N5O3
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N)O)N
InChI
InChI=1S/C27H41N5O3/c1-18(2)24(28)26(34)30-22(15-20-11-7-5-8-12-20)23(33)17-32(16-21-13-9-6-10-14-21)31-27(35)25(29)19(3)4/h5-14,18-19,22-25,33H,15-17,28-29H2,1-4H3,(H,30,34)(H,31,35)/t22-,23-,24-,25-/m0/s1
InChIKey
OKLMKROGVHKPPK-QORCZRPOSA-N
Compound name
(2S)-2-amino-N-[(2S,3S)-4-[[[(2S)-2-amino-3-methylbutanoyl]amino]-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.32095 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.32823 224.2
[M+Na]+ 506.31017 218.6
[M-H]- 482.31367 227.3
[M+NH4]+ 501.35477 228.0
[M+K]+ 522.28411 219.1
[M+H-H2O]+ 466.31821 213.7
[M+HCOO]- 528.31915 240.0
[M+CH3COO]- 542.33480 256.7
[M+Na-2H]- 504.29562 215.6
[M]+ 483.32040 219.6
[M]- 483.32150 219.6
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.