CID 461657

(2r,4s)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[2-[[(2r,4s)-2-[2-[[4-(hydroxymethyl)phenyl]methylamino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C49H60N8O7S2
SMILES
CC1([C@@H](N[C@H](S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)C(C(=O)NCC5=CC=C(C=C5)CO)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)52-28-33-18-12-7-13-19-33)54-36(59)26-31-14-8-5-9-15-31)44(63)50-24-25-51-45(64)41-49(3,4)66-47(57-41)39(55-37(60)27-32-16-10-6-11-17-32)43(62)53-29-34-20-22-35(30-58)23-21-34/h5-23,38-41,46-47,56-58H,24-30H2,1-4H3,(H,50,63)(H,51,64)(H,52,61)(H,53,62)(H,54,59)(H,55,60)/t38?,39?,40-,41-,46+,47+/m0/s1
InChIKey
MHHNFPCWIWYRDD-QVFAMBIHSA-N
Compound name
(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[2-[[4-(hydroxymethyl)phenyl]methylamino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.40265 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.40993 287.6
[M+Na]+ 959.39187 297.3
[M-H]- 935.39537 292.8
[M+NH4]+ 954.43647 293.9
[M+K]+ 975.36581 291.3
[M+H-H2O]+ 919.39991 265.4
[M+HCOO]- 981.40085 293.8
[M+CH3COO]- 995.41650 295.9
[M+Na-2H]- 957.37732 313.6
[M]+ 936.40210 336.8
[M]- 936.40320 336.8
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.