CID 171990284

Nodulapeptin 869

Structural Information

Molecular Formula
C43H63N7O10S
SMILES
CC(C)C[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCS(=O)C)CCC3=CC=C(C=C3)O)C
InChI
InChI=1S/C43H63N7O10S/c1-26(2)24-33-41(56)50(5)35(20-17-28-15-18-30(51)19-16-28)39(54)45-32(21-23-61(6)60)37(52)44-22-11-10-14-31(38(53)49-36(27(3)4)40(55)46-33)47-43(59)48-34(42(57)58)25-29-12-8-7-9-13-29/h7-9,12-13,15-16,18-19,26-27,31-36,51H,10-11,14,17,20-25H2,1-6H3,(H,44,52)(H,45,54)(H,46,55)(H,49,53)(H,57,58)(H2,47,48,59)/t31-,32+,33+,34+,35+,36+,61?/m1/s1
InChIKey
FZTUUFLQLSWBIK-YILOWTAJSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-9-(2-methylpropyl)-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-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

869.4357 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.44298 290.7
[M+Na]+ 892.42492 295.1
[M-H]- 868.42842 284.2
[M+NH4]+ 887.46952 289.6
[M+K]+ 908.39886 271.7
[M+H-H2O]+ 852.43296 259.6
[M+HCOO]- 914.43390 290.0
[M+CH3COO]- 928.44955 292.6
[M+Na-2H]- 890.41037 303.0
[M]+ 869.43515 311.9
[M]- 869.43625 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.