CID 481572

3-papoa-mta-apns-dmt-nhtbu

Structural Information

Molecular Formula
C38H49N5O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC(=C3)NC4=CC=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C38H49N5O6S2/c1-37(2,3)42-35(47)33-38(4,5)51-24-43(33)36(48)32(45)29(20-25-14-9-7-10-15-25)41-34(46)30(23-50-6)40-31(44)22-49-28-19-13-18-27(21-28)39-26-16-11-8-12-17-26/h7-19,21,29-30,32-33,39,45H,20,22-24H2,1-6H3,(H,40,44)(H,41,46)(H,42,47)/t29-,30-,32-,33+/m0/s1
InChIKey
IDMQHTLPZTUPRW-NIRAYWGMSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2R)-2-[[2-(3-anilinophenoxy)acetyl]amino]-3-methylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

735.31244 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.31972 262.4
[M+Na]+ 758.30166 255.2
[M-H]- 734.30516 267.7
[M+NH4]+ 753.34626 258.7
[M+K]+ 774.27560 253.3
[M+H-H2O]+ 718.30970 253.7
[M+HCOO]- 780.31064 263.6
[M+CH3COO]- 794.32629 286.6
[M+Na-2H]- 756.28711 260.3
[M]+ 735.31189 264.2
[M]- 735.31299 264.2
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

No patent data available for this compound.