CID 454665

Chembl436266

Structural Information

Molecular Formula
C50H62N8O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C50H62N8O6S2/c1-49(2)41(57-47(65-49)39(43(61)53-31-35-23-13-7-14-24-35)55-37(59)29-33-19-9-5-10-20-33)45(63)51-27-17-18-28-52-46(64)42-50(3,4)66-48(58-42)40(44(62)54-32-36-25-15-8-16-26-36)56-38(60)30-34-21-11-6-12-22-34/h5-16,19-26,39-42,47-48,57-58H,17-18,27-32H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t39-,40-,41+,42+,47-,48-/m1/s1
InChIKey
HFLAWQABFGBTLF-OEANBFCYSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[4-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.4234 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.43068 287.0
[M+Na]+ 957.41262 297.0
[M-H]- 933.41612 292.3
[M+NH4]+ 952.45722 293.4
[M+K]+ 973.38656 290.6
[M+H-H2O]+ 917.42066 264.6
[M+HCOO]- 979.42160 293.4
[M+CH3COO]- 993.43725 295.5
[M+Na-2H]- 955.39807 312.9
[M]+ 934.42285 337.3
[M]- 934.42395 337.3
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.