CID 146684984

Salinamide f

Structural Information

Molecular Formula
C51H71N7O16
SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@@H]2C3=CC=C(C=C3)O[C@H]([C@@](/C=C\C(=O)NCC(=O)OC[C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@@H](C)[C@H](C(C)C)O)C)NC(=O)[C@@H](NC(=O)[C@H](N(C2=O)C)CC4=CC=CC=C4)[C@H](C)O)(CO)O)C
InChI
InChI=1S/C51H71N7O16/c1-10-27(4)39-46(66)57-42-33-16-18-34(19-17-33)74-31(8)51(71,25-59)21-20-37(61)52-23-38(62)72-24-35(50(70)73-30(7)41(48(68)54-39)56-44(64)28(5)43(63)26(2)3)53-47(67)40(29(6)60)55-45(65)36(58(9)49(42)69)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,59-60,63,71H,10,22-25H2,1-9H3,(H,52,61)(H,53,67)(H,54,68)(H,55,65)(H,56,64)(H,57,66)/b21-20-/t27-,28+,29+,30+,31+,35-,36-,39+,40+,41-,42-,43+,51-/m1/s1
InChIKey
QDRISVFLDJIQNB-CHKOLDIQSA-N
Compound name
(2S,3S)-N-[(1R,7S,8R,9Z,17R,20S,21R,24S,29R,32S)-29-benzyl-24-[(2R)-butan-2-yl]-8-hydroxy-32-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1037.4957 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.5030 280.7
[M+Na]+ 1060.4849 283.2
[M-H]- 1036.4884 271.8
[M+NH4]+ 1055.5295 278.1
[M+K]+ 1076.4589 261.3
[M+H-H2O]+ 1020.4930 258.6
[M+HCOO]- 1082.4939 279.0
[M+CH3COO]- 1096.5096 281.3
[M+Na-2H]- 1058.4704 282.0
[M]+ 1037.4952 290.8
[M]- 1037.4962 290.8
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

No patent data available for this compound.