CID 5481274

Chembl568832

Structural Information

Molecular Formula
C54H76N6O10S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=NC=C3)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC4=CC=NC=C4)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C54H76N6O10S2/c1-35(2)45(59-49(63)41(29-39-21-25-55-26-22-39)33-71(67,68)53(5,6)7)51(65)57-43(31-37-17-13-11-14-18-37)47(61)48(62)44(32-38-19-15-12-16-20-38)58-52(66)46(36(3)4)60-50(64)42(30-40-23-27-56-28-24-40)34-72(69,70)54(8,9)10/h11-28,35-36,41-48,61-62H,29-34H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t41-,42-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKey
FBBOJLQFUXLXST-BSVUDGANSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1032.5065 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5138 278.3
[M+Na]+ 1055.4957 286.8
[M-H]- 1031.4992 287.0
[M+NH4]+ 1050.5403 284.8
[M+K]+ 1071.4697 268.4
[M+H-H2O]+ 1015.5038 254.7
[M+HCOO]- 1077.5047 285.2
[M+CH3COO]- 1091.5204 329.7
[M+Na-2H]- 1053.4812 310.8
[M]+ 1032.5060 333.2
[M]- 1032.5070 333.2
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.