CID 461647

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

Structural Information

Molecular Formula
C45H61N9O6S2
SMILES
CC1([C@@H](N[C@H](S1)C(C(=O)NCCN(C)C)NC(=O)CC2=CC=CC=C2)C(=O)NCCNC(=O)[C@H]3C(S[C@@H](N3)C(C(=O)NCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5)(C)C)C
InChI
InChI=1S/C45H61N9O6S2/c1-44(2)36(52-42(61-44)34(38(57)48-24-25-54(5)6)50-32(55)26-29-16-10-7-11-17-29)40(59)46-22-23-47-41(60)37-45(3,4)62-43(53-37)35(39(58)49-28-31-20-14-9-15-21-31)51-33(56)27-30-18-12-8-13-19-30/h7-21,34-37,42-43,52-53H,22-28H2,1-6H3,(H,46,59)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,51,56)/t34?,35?,36-,37-,42+,43+/m0/s1
InChIKey
CWHFPWYTUGDVSB-RZUQLHHRSA-N
Compound name
(2R,4S)-N-[2-[[(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-2-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.41864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.42592 282.6
[M+Na]+ 910.40786 290.9
[M-H]- 886.41136 287.5
[M+NH4]+ 905.45246 288.5
[M+K]+ 926.38180 285.7
[M+H-H2O]+ 870.41590 261.2
[M+HCOO]- 932.41684 288.5
[M+CH3COO]- 946.43249 290.8
[M+Na-2H]- 908.39331 310.7
[M]+ 887.41809 332.4
[M]- 887.41919 332.4
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.