CID 146683735

Nostophycin b

Structural Information

Molecular Formula
C45H62N8O10
SMILES
CC(C)C1C(=O)N2CCC[C@@H]2C(=O)NC(C(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)CC(CCCC5=CC=CC=C5)O
InChI
InChI=1S/C45H62N8O10/c1-27(2)38-45(63)53-23-11-19-35(53)43(61)49-32(25-30(54)17-9-16-28-12-5-3-6-13-28)39(57)44(62)48-31(20-21-36(46)55)40(58)47-26-37(56)52-22-10-18-34(52)42(60)50-33(41(59)51-38)24-29-14-7-4-8-15-29/h3-8,12-15,27,30-35,38-39,54,57H,9-11,16-26H2,1-2H3,(H2,46,55)(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)/t30?,31-,32?,33+,34+,35+,38?,39?/m0/s1
InChIKey
PLGIVKLVRGIMTH-URPROHAVSA-N
Compound name
3-[(6R,9R,18S,25R)-6-benzyl-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-3-propan-2-yl-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

0
Patents

874.45886 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.46614 278.9
[M+Na]+ 897.44808 282.0
[M-H]- 873.45158 267.7
[M+NH4]+ 892.49268 275.7
[M+K]+ 913.42202 267.0
[M+H-H2O]+ 857.45612 246.8
[M+HCOO]- 919.45706 276.4
[M+CH3COO]- 933.47271 279.2
[M+Na-2H]- 895.43353 274.8
[M]+ 874.45831 286.1
[M]- 874.45941 286.1
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.