CID 5481060

Methyl (2s)-2-[[(2r,4s,5s)-2-benzyl-5-(tert-butoxycarbonylamino)-4-hydroxy-6-phenyl-hexanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C30H42N2O6
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H42N2O6/c1-20(2)26(28(35)37-6)32-27(34)23(17-21-13-9-7-10-14-21)19-25(33)24(18-22-15-11-8-12-16-22)31-29(36)38-30(3,4)5/h7-16,20,23-26,33H,17-19H2,1-6H3,(H,31,36)(H,32,34)/t23-,24+,25+,26+/m1/s1
InChIKey
GSWIERHZSQKANA-RSYZFUPGSA-N
Compound name
methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.30426 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.31154 231.0
[M+Na]+ 549.29348 226.8
[M-H]- 525.29698 233.5
[M+NH4]+ 544.33808 233.8
[M+K]+ 565.26742 227.1
[M+H-H2O]+ 509.30152 221.5
[M+HCOO]- 571.30246 242.8
[M+CH3COO]- 585.31811 251.0
[M+Na-2H]- 547.27893 223.9
[M]+ 526.30371 233.0
[M]- 526.30481 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.