CID 501828

1nap-o-ch2co-msa-(2s,3s)-ahpba-hyp-nh-tbu

Structural Information

Molecular Formula
C35H44N4O9S
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O)O
InChI
InChI=1S/C35H44N4O9S/c1-35(2,3)38-33(44)28-18-24(40)19-39(28)34(45)31(42)26(17-22-11-6-5-7-12-22)37-32(43)27(21-49(4,46)47)36-30(41)20-48-29-16-10-14-23-13-8-9-15-25(23)29/h5-16,24,26-28,31,40,42H,17-21H2,1-4H3,(H,36,41)(H,37,43)(H,38,44)/t24?,26-,27-,28-,31-/m0/s1
InChIKey
ANXQTJRZJUDVPH-DZDPWZJZSA-N
Compound name
(2S)-N-tert-butyl-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-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

696.2829 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.29018 251.7
[M+Na]+ 719.27212 244.9
[M-H]- 695.27562 255.2
[M+NH4]+ 714.31672 247.7
[M+K]+ 735.24606 246.3
[M+H-H2O]+ 679.28016 243.8
[M+HCOO]- 741.28110 254.3
[M+CH3COO]- 755.29675 277.7
[M+Na-2H]- 717.25757 266.6
[M]+ 696.28235 253.5
[M]- 696.28345 253.5
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.