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

1
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

patents stripe