CID 146683810

Ap803

Structural Information

Molecular Formula
C36H65N7O9S2
SMILES
CCC(C)C1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC(C)C)CCSC)NC(=O)N[C@@H](CC(C)C)C(=O)O)CCS(=O)C
InChI
InChI=1S/C36H65N7O9S2/c1-10-23(6)29-33(47)39-26(15-18-54(9)52)30(44)37-16-12-11-13-24(41-36(51)42-28(35(49)50)20-22(4)5)31(45)38-25(14-17-53-8)32(46)40-27(19-21(2)3)34(48)43(29)7/h21-29H,10-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,49,50)(H2,41,42,51)/t23?,24-,25+,26+,27+,28+,29?,54?/m1/s1
InChIKey
ZMEKYFONCOOOPU-VLKLXNQJSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-6-butan-2-yl-7-methyl-9-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

803.4285 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.43578 275.1
[M+Na]+ 826.41772 278.9
[M-H]- 802.42122 268.2
[M+NH4]+ 821.46232 274.0
[M+K]+ 842.39166 255.9
[M+H-H2O]+ 786.42576 248.2
[M+HCOO]- 848.42670 274.8
[M+CH3COO]- 862.44235 288.1
[M+Na-2H]- 824.40317 288.6
[M]+ 803.42795 295.0
[M]- 803.42905 295.0
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

patents stripe