CID 15954145

1nap-o-ch2-o-co-asn-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C36H45N5O8S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCOC3=CC=CC4=CC=CC=C43)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C36H45N5O8S/c1-35(2,3)40-32(45)30-36(4,5)50-20-41(30)33(46)29(43)25(18-22-12-7-6-8-13-22)38-31(44)26(19-28(37)42)39-34(47)49-21-48-27-17-11-15-23-14-9-10-16-24(23)27/h6-17,25-26,29-30,43H,18-21H2,1-5H3,(H2,37,42)(H,38,44)(H,39,47)(H,40,45)/t25-,26-,29-,30+/m0/s1
InChIKey
VJNWNTNPTDBHML-RPQLRNILSA-N
Compound name
naphthalen-1-yloxymethyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.2989 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.30618 257.3
[M+Na]+ 730.28812 250.5
[M-H]- 706.29162 261.2
[M+NH4]+ 725.33272 255.1
[M+K]+ 746.26206 252.6
[M+H-H2O]+ 690.29616 249.6
[M+HCOO]- 752.29710 261.6
[M+CH3COO]- 766.31275 284.7
[M+Na-2H]- 728.27357 274.0
[M]+ 707.29835 287.3
[M]- 707.29945 287.4
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.