CID 481966

[1s-(1r*,2s*),(s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]biscarbamic acid, 1,1-dimethylethyl 2-hydroxy-1,1-dimethylpropyl ester

Structural Information

Molecular Formula
C30H47N3O5
SMILES
C[C@H](C(C)(C)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)O
InChI
InChI=1S/C30H47N3O5/c1-21(34)30(5,6)33-25(18-23-15-11-8-12-16-23)27(36)20-31-19-26(35)24(17-22-13-9-7-10-14-22)32-28(37)38-29(2,3)4/h7-16,21,24-27,31,33-36H,17-20H2,1-6H3,(H,32,37)/t21-,24+,25+,26-,27-/m1/s1
InChIKey
BPWBQRIUWYNUOU-RETDVDAXSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(3R)-3-hydroxy-2-methylbutan-2-yl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.35156 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.35884 229.8
[M+Na]+ 552.34078 224.0
[M-H]- 528.34428 229.6
[M+NH4]+ 547.38538 231.1
[M+K]+ 568.31472 223.3
[M+H-H2O]+ 512.34882 220.8
[M+HCOO]- 574.34976 239.4
[M+CH3COO]- 588.36541 251.5
[M+Na-2H]- 550.32623 226.1
[M]+ 529.35101 228.2
[M]- 529.35211 228.2
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.