CID 107847

Dslet

Structural Information

Molecular Formula
C33H46N6O10
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O
InChI
InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/t19-,23+,24+,25+,26-,28+/m1/s1
InChIKey
PKSODCLCMBUCPW-LVNBQDLPSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

235
References

387
Patents

686.3275 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33478 254.6
[M+Na]+ 709.31672 254.1
[M-H]- 685.32022 258.8
[M+NH4]+ 704.36132 257.5
[M+K]+ 725.29066 250.0
[M+H-H2O]+ 669.32476 232.6
[M+HCOO]- 731.32570 258.4
[M+CH3COO]- 745.34135 288.3
[M+Na-2H]- 707.30217 291.0
[M]+ 686.32695 293.4
[M]- 686.32805 293.4
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

patents stripe