CID 171990388

Nodulapeptin 855c

Structural Information

Molecular Formula
C42H61N7O10S
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)C(C)C
InChI
InChI=1S/C42H61N7O10S/c1-25(2)34-39(54)48-35(26(3)4)40(55)49(5)33(20-17-27-15-18-29(50)19-16-27)38(53)44-31(21-23-60(6)59)36(51)43-22-11-10-14-30(37(52)47-34)45-42(58)46-32(41(56)57)24-28-12-8-7-9-13-28/h7-9,12-13,15-16,18-19,25-26,30-35,50H,10-11,14,17,20-24H2,1-6H3,(H,43,51)(H,44,53)(H,47,52)(H,48,54)(H,56,57)(H2,45,46,58)/t30-,31+,32+,33+,34+,35+,60?/m1/s1
InChIKey
OTFFRDCDPCAPRF-UMSDDPKHSA-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-9,12-di(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

855.42004 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.42732 288.0
[M+Na]+ 878.40926 292.3
[M-H]- 854.41276 281.5
[M+NH4]+ 873.45386 286.9
[M+K]+ 894.38320 269.1
[M+H-H2O]+ 838.41730 257.0
[M+HCOO]- 900.41824 287.4
[M+CH3COO]- 914.43389 290.0
[M+Na-2H]- 876.39471 300.1
[M]+ 855.41949 309.2
[M]- 855.42059 309.2
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.