CID 471914

Chembl571731

Structural Information

Molecular Formula
C50H70N4O10S2
SMILES
CC(C)[C@@H](C(=O)NC[C@H]([C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C50H70N4O10S2/c1-31(2)43(53-45(57)37(29-65(61,62)49(5,6)7)25-35-21-15-19-33-17-11-13-23-39(33)35)47(59)51-27-41(55)42(56)28-52-48(60)44(32(3)4)54-46(58)38(30-66(63,64)50(8,9)10)26-36-22-16-20-34-18-12-14-24-40(34)36/h11-24,31-32,37-38,41-44,55-56H,25-30H2,1-10H3,(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,41-,42-,43+,44+/m1/s1
InChIKey
OSYIVHYBECOWBN-OZFUNFNPSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2R,3R)-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2,3-dihydroxybutyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

950.4533 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.46058 270.8
[M+Na]+ 973.44252 279.9
[M-H]- 949.44602 280.4
[M+NH4]+ 968.48712 278.0
[M+K]+ 989.41646 264.6
[M+H-H2O]+ 933.45056 251.0
[M+HCOO]- 995.45150 278.7
[M+CH3COO]- 1009.4672 322.0
[M+Na-2H]- 971.42797 305.6
[M]+ 950.45275 324.0
[M]- 950.45385 324.0
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.