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

0
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

No patent data available for this compound.