CID 491635

Schembl13708060

Structural Information

Molecular Formula
C36H49N5O8S
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](C2CCCCC2)NC(=O)CC3=CSC=C3
InChI
InChI=1S/C36H49N5O8S/c1-4-11-26(32(44)35(47)37-20-29(43)41-31(36(48)49)25-14-9-6-10-15-25)38-33(45)27(18-22(2)3)39-34(46)30(24-12-7-5-8-13-24)40-28(42)19-23-16-17-50-21-23/h6,9-10,14-17,21-22,24,26-27,30-31H,4-5,7-8,11-13,18-20H2,1-3H3,(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,43)(H,48,49)/t26?,27-,30-,31-/m0/s1
InChIKey
OOYHQEVSKQSSNF-WGKNRDDMSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-thiophen-3-ylacetyl)amino]acetyl]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

711.3302 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.33748 260.6
[M+Na]+ 734.31942 263.5
[M-H]- 710.32292 266.2
[M+NH4]+ 729.36402 265.1
[M+K]+ 750.29336 259.8
[M+H-H2O]+ 694.32746 253.7
[M+HCOO]- 756.32840 265.8
[M+CH3COO]- 770.34405 288.5
[M+Na-2H]- 732.30487 292.0
[M]+ 711.32965 304.2
[M]- 711.33075 304.2
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