CID 491625

Schembl13708047

Structural Information

Molecular Formula
C39H55N5O9S
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)SCC2=CC=CC=C2)NC(=O)OCC(C)C
InChI
InChI=1S/C39H55N5O9S/c1-8-15-28(32(46)35(48)40-21-30(45)43-31(37(50)51)27-18-13-10-14-19-27)41-34(47)29(20-24(2)3)42-36(49)33(44-38(52)53-22-25(4)5)39(6,7)54-23-26-16-11-9-12-17-26/h9-14,16-19,24-25,28-29,31,33H,8,15,20-23H2,1-7H3,(H,40,48)(H,41,47)(H,42,49)(H,43,45)(H,44,52)(H,50,51)/t28?,29-,31-,33+/m0/s1
InChIKey
XIZVLIRLJWSJFJ-DDOLKJRDSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-benzylsulfanyl-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

769.3721 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.37938 264.6
[M+Na]+ 792.36132 268.2
[M-H]- 768.36482 265.9
[M+NH4]+ 787.40592 267.3
[M+K]+ 808.33526 257.8
[M+H-H2O]+ 752.36936 243.6
[M+HCOO]- 814.37030 232.5
[M+CH3COO]- 828.38595 300.7
[M+Na-2H]- 790.34677 300.5
[M]+ 769.37155 311.1
[M]- 769.37265 311.1
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

patents stripe