CID 501802

1nap-o-ch2co-mta-(2s,3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C35H44N4O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H44N4O6S/c1-35(2,3)38-33(43)28-17-11-19-39(28)34(44)31(41)26(20-23-12-6-5-7-13-23)37-32(42)27(22-46-4)36-30(40)21-45-29-18-10-15-24-14-8-9-16-25(24)29/h5-10,12-16,18,26-28,31,41H,11,17,19-22H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,28-,31-/m0/s1
InChIKey
RNDRMIRLZBINJU-KFZSMJGVSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.29816 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30544 250.1
[M+Na]+ 671.28738 243.8
[M-H]- 647.29088 254.6
[M+NH4]+ 666.33198 249.0
[M+K]+ 687.26132 242.5
[M+H-H2O]+ 631.29542 240.9
[M+HCOO]- 693.29636 254.9
[M+CH3COO]- 707.31201 271.9
[M+Na-2H]- 669.27283 245.2
[M]+ 648.29761 251.1
[M]- 648.29871 251.1
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.