CID 481802

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-(1h-indol-3-ylmethyl)butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H44N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](C2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H44N4O6/c1-30(2,3)40-28(38)34-24(16-20-12-8-7-9-13-20)25(36)18-32-19-26(37)27(35-29(39)41-31(4,5)6)22-17-33-23-15-11-10-14-21(22)23/h7-15,17,24-27,32-33,36-37H,16,18-19H2,1-6H3,(H,34,38)(H,35,39)/t24-,25+,26+,27-/m0/s1
InChIKey
XRTMOIFNIZYUPC-YAOOYPAMSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.3261 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33338 235.5
[M+Na]+ 591.31532 231.7
[M-H]- 567.31882 236.5
[M+NH4]+ 586.35992 237.0
[M+K]+ 607.28926 231.2
[M+H-H2O]+ 551.32336 227.0
[M+HCOO]- 613.32430 245.7
[M+CH3COO]- 627.33995 255.2
[M+Na-2H]- 589.30077 234.2
[M]+ 568.32555 236.6
[M]- 568.32665 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.