CID 466222

2-[[(2-aminothiazol-4-yl)methyl-methyl-carbamoyl]amino]-n-[(1s,2s,3r,4s)-4-[[2-[[(2-aminothiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C40H56N10O6S2
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC(=N3)N)O)O)NC(=O)N(C)CC4=CSC(=N4)N
InChI
InChI=1S/C40H56N10O6S2/c1-23(2)31(47-39(55)49(5)19-27-21-57-37(41)43-27)35(53)45-29(17-25-13-9-7-10-14-25)33(51)34(52)30(18-26-15-11-8-12-16-26)46-36(54)32(24(3)4)48-40(56)50(6)20-28-22-58-38(42)44-28/h7-16,21-24,29-34,51-52H,17-20H2,1-6H3,(H2,41,43)(H2,42,44)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t29-,30-,31?,32?,33-,34+/m0/s1
InChIKey
XMKPDKNHSQOSNG-WZUPMZHGSA-N
Compound name
2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-N-[(2S,3S,4R,5S)-5-[[2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.38257 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.38985 295.3
[M+Na]+ 859.37179 302.5
[M-H]- 835.37529 303.0
[M+NH4]+ 854.41639 302.3
[M+K]+ 875.34573 299.2
[M+H-H2O]+ 819.37983 273.4
[M+HCOO]- 881.38077 301.7
[M+CH3COO]- 895.39642 303.4
[M+Na-2H]- 857.35724 325.1
[M]+ 836.38202 357.9
[M]- 836.38312 357.9
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.