CID 9876321

Nepadutant

Structural Information

Molecular Formula
C45H58N10O13
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC(=O)NC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)N[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C
InChI
InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1
InChIKey
NGCNKEZHGRXHNL-WVWQGFTISA-N
Compound name
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

50
References

375
Patents

946.41846 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.42574 294.8
[M+Na]+ 969.40768 296.6
[M-H]- 945.41118 280.6
[M+NH4]+ 964.45228 290.2
[M+K]+ 985.38162 276.7
[M+H-H2O]+ 929.41572 263.5
[M+HCOO]- 991.41666 290.5
[M+CH3COO]- 1005.4323 292.8
[M+Na-2H]- 967.39313 291.7
[M]+ 946.41791 301.3
[M]- 946.41901 301.3
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

patents stripe