CID 461653

Tert-butyl 2-[[2-[(2r,4s)-4-[2-[[(2r,4s)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetate

Structural Information

Molecular Formula
C47H62N8O8S2
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)NCC(=O)OC(C)(C)C)NC(=O)CC5=CC=CC=C5)(C)C)C
InChI
InChI=1S/C47H62N8O8S2/c1-45(2,3)63-34(58)28-51-40(60)36(53-33(57)26-30-19-13-9-14-20-30)44-55-38(47(6,7)65-44)42(62)49-24-23-48-41(61)37-46(4,5)64-43(54-37)35(39(59)50-27-31-21-15-10-16-22-31)52-32(56)25-29-17-11-8-12-18-29/h8-22,35-38,43-44,54-55H,23-28H2,1-7H3,(H,48,61)(H,49,62)(H,50,59)(H,51,60)(H,52,56)(H,53,57)/t35?,36?,37-,38-,43+,44+/m0/s1
InChIKey
QXZOQRJGOFECCM-MQDZEUPOSA-N
Compound name
tert-butyl 2-[[2-[(2R,4S)-4-[2-[[(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.4132 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.42048 280.0
[M+Na]+ 953.40242 288.4
[M-H]- 929.40592 285.4
[M+NH4]+ 948.44702 285.8
[M+K]+ 969.37636 281.5
[M+H-H2O]+ 913.41046 258.1
[M+HCOO]- 975.41140 285.9
[M+CH3COO]- 989.42705 288.2
[M+Na-2H]- 951.38787 306.7
[M]+ 930.41265 326.6
[M]- 930.41375 326.6
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.