CID 10724374

Nostophycin

Structural Information

Molecular Formula
C46H64N8O10
SMILES
CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)C[C@@H](CCCC5=CC=CC=C5)O
InChI
InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)/t28-,31-,32-,33-,34+,35+,36+,39-,40+/m1/s1
InChIKey
UQSINWJOXDSXPH-XHECVERBSA-N
Compound name
3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2R)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

888.47455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.48183 281.6
[M+Na]+ 911.46377 284.8
[M-H]- 887.46727 270.4
[M+NH4]+ 906.50837 278.4
[M+K]+ 927.43771 269.5
[M+H-H2O]+ 871.47181 249.4
[M+HCOO]- 933.47275 279.0
[M+CH3COO]- 947.48840 281.7
[M+Na-2H]- 909.44922 277.6
[M]+ 888.47400 288.8
[M]- 888.47510 288.8
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