CID 501806

1nap-o-ch2co-msa-(2s,3s)-ahpba-pro-nh-c(ch2oh)2me

Structural Information

Molecular Formula
C35H44N4O10S
SMILES
CC(CO)(CO)NC(=O)[C@@H]1CCCN1C(=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
InChI
InChI=1S/C35H44N4O10S/c1-35(21-40,22-41)38-33(45)28-15-9-17-39(28)34(46)31(43)26(18-23-10-4-3-5-11-23)37-32(44)27(20-50(2,47)48)36-30(42)19-49-29-16-8-13-24-12-6-7-14-25(24)29/h3-8,10-14,16,26-28,31,40-41,43H,9,15,17-22H2,1-2H3,(H,36,42)(H,37,44)(H,38,45)/t26-,27-,28-,31-/m0/s1
InChIKey
IJEOFCUFNMESGA-KFZSMJGVSA-N
Compound name
(2S)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-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

712.27783 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.28511 245.7
[M+Na]+ 735.26705 251.6
[M-H]- 711.27055 247.9
[M+NH4]+ 730.31165 249.4
[M+K]+ 751.24099 244.3
[M+H-H2O]+ 695.27509 224.7
[M+HCOO]- 757.27603 250.7
[M+CH3COO]- 771.29168 277.4
[M+Na-2H]- 733.25250 266.8
[M]+ 712.27728 278.0
[M]- 712.27838 278.0
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.