CID 57328461

Nodulopeptin 899

Structural Information

Molecular Formula
C47H61N7O11
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)COC(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C47H61N7O11/c1-29(2)40-44(60)49-36(24-20-31-13-7-5-8-14-31)45(61)54(4)39(25-21-32-18-22-34(56)23-19-32)43(59)50-38(28-65-30(3)55)41(57)48-26-12-11-17-35(42(58)53-40)51-47(64)52-37(46(62)63)27-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,29,35-40,56H,11-12,17,20-21,24-28H2,1-4H3,(H,48,57)(H,49,60)(H,50,59)(H,53,58)(H,62,63)(H2,51,52,64)/t35-,36+,37+,38+,39+,40+/m1/s1
InChIKey
GGPBHVWOLIWSOQ-YZPZITCLSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

899.44293 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.45021 294.1
[M+Na]+ 922.43215 297.7
[M-H]- 898.43565 287.1
[M+NH4]+ 917.47675 292.3
[M+K]+ 938.40609 274.9
[M+H-H2O]+ 882.44019 260.9
[M+HCOO]- 944.44113 292.8
[M+CH3COO]- 958.45678 295.2
[M+Na-2H]- 920.41760 305.1
[M]+ 899.44238 311.9
[M]- 899.44348 311.9
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.