CID 486569

Carbamic acid, [4-(hydroxymethyl)-13,13-dimethyl-2,8,11-trioxo-1,9-bis(phenylmethyl)-12-oxa-3,7,10-triazatetradec-1-yl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H46N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H46N4O7/c1-31(2,3)42-29(40)35-25(19-22-13-9-7-10-14-22)27(38)33-18-17-24(21-37)34-28(39)26(20-23-15-11-8-12-16-23)36-30(41)43-32(4,5)6/h7-16,24-26,37H,17-21H2,1-6H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t24-,25-,26-/m0/s1
InChIKey
ODJKKCSQQNRDSH-GSDHBNRESA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.3367 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.34398 243.5
[M+Na]+ 621.32592 237.3
[M-H]- 597.32942 245.8
[M+NH4]+ 616.37052 228.9
[M+K]+ 637.29986 238.9
[M+H-H2O]+ 581.33396 233.4
[M+HCOO]- 643.33490 220.2
[M+CH3COO]- 657.35055 266.5
[M+Na-2H]- 619.31137 240.3
[M]+ 598.33615 245.1
[M]- 598.33725 245.1
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.