CID 501810

5-isoquinoline-o-ch2co-mta-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C34H44N6O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSN)NC(=O)COC3=CC=CC4=C3C=CN=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C34H44N6O6S2/c1-33(2,3)39-31(44)29-34(4,5)47-20-40(29)32(45)28(42)24(16-21-10-7-6-8-11-21)38-30(43)25(19-48-35)37-27(41)18-46-26-13-9-12-22-17-36-15-14-23(22)26/h6-15,17,24-25,28-29,42H,16,18-20,35H2,1-5H3,(H,37,41)(H,38,43)(H,39,44)/t24-,25-,28-,29+/m0/s1
InChIKey
BVSRQEWDLCSPIN-YFVZOPNBSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2R)-3-aminosulfanyl-2-[(2-isoquinolin-5-yloxyacetyl)amino]propanoyl]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

0
References

0
Patents

696.27637 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.28365 249.3
[M+Na]+ 719.26559 243.8
[M-H]- 695.26909 251.3
[M+NH4]+ 714.31019 247.1
[M+K]+ 735.23953 242.4
[M+H-H2O]+ 679.27363 242.2
[M+HCOO]- 741.27457 248.6
[M+CH3COO]- 755.29022 280.0
[M+Na-2H]- 717.25104 249.6
[M]+ 696.27582 251.2
[M]- 696.27692 251.2
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.