CID 9575144

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[2-hydroxy-3-[[2-(hydroxyimino)-3,3-dimethyl-1-oxobutyl]amino]-4-phenylbutyl]amino]-1-(phenylmethyl]propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H46N4O6
SMILES
CC(C)(C)/C(=N\O)/C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H46N4O6/c1-30(2,3)27(35-40)28(38)33-23(17-21-13-9-7-10-14-21)25(36)19-32-20-26(37)24(18-22-15-11-8-12-16-22)34-29(39)41-31(4,5)6/h7-16,23-26,32,36-37,40H,17-20H2,1-6H3,(H,33,38)(H,34,39)/b35-27-/t23-,24-,25+,26+/m0/s1
InChIKey
QEZLANYKZYHBHG-GDAAIWRCSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-hydroxyimino-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.34174 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.34902 237.1
[M+Na]+ 593.33096 230.7
[M-H]- 569.33446 238.2
[M+NH4]+ 588.37556 237.0
[M+K]+ 609.30490 231.6
[M+H-H2O]+ 553.33900 227.6
[M+HCOO]- 615.33994 248.6
[M+CH3COO]- 629.35559 261.6
[M+Na-2H]- 591.31641 233.5
[M]+ 570.34119 236.1
[M]- 570.34229 236.1
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.