CID 57328460

Nodulopeptin 917

Structural Information

Molecular Formula
C47H63N7O10S
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)CCS(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C47H63N7O10S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-65(4)64)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)/t35-,36+,37+,38+,39+,40+,65?/m1/s1
InChIKey
ULVLGVQLKGBBDN-HMKXOZJYSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-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

917.4357 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.44298 295.2
[M+Na]+ 940.42492 301.2
[M-H]- 916.42842 289.2
[M+NH4]+ 935.46952 294.7
[M+K]+ 956.39886 277.4
[M+H-H2O]+ 900.43296 263.3
[M+HCOO]- 962.43390 295.1
[M+CH3COO]- 976.44955 297.5
[M+Na-2H]- 938.41037 307.1
[M]+ 917.43515 319.0
[M]- 917.43625 319.0
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.