CID 466948

(2s)-1-[(2r)-2-[(3r,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-3-yl]-2-hydroxy-ethyl]-n-tert-butyl-piperidine-2-carboxamide

Structural Information

Molecular Formula
C30H47N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H]([C@H]2CC3=CC=C(C=C3)OCCCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C30H47N5O6/c1-30(2,3)34-29(40)24-9-6-7-15-35(24)19-25(36)22-17-20-11-13-21(14-12-20)41-16-8-4-5-10-27(38)32-23(18-26(31)37)28(39)33-22/h11-14,22-25,36H,4-10,15-19H2,1-3H3,(H2,31,37)(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24+,25-/m1/s1
InChIKey
PXPZRSUQXCGZSH-WSOYEBOPSA-N
Compound name
(2S)-1-[(2R)-2-[(10S,13R)-10-(2-amino-2-oxoethyl)-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-tert-butylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.35266 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.35994 244.3
[M+Na]+ 596.34188 233.6
[M-H]- 572.34538 219.7
[M+NH4]+ 591.38648 242.0
[M+K]+ 612.31582 236.2
[M+H-H2O]+ 556.34992 244.4
[M+HCOO]- 618.35086 226.0
[M+CH3COO]- 632.36651 236.3
[M+Na-2H]- 594.32733 255.5
[M]+ 573.35211 236.6
[M]- 573.35321 236.6
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.