CID 16083538

Largamide h

Structural Information

Molecular Formula
C57H90N12O16
SMILES
CCCCCCC[C@@H](C[C@@H]1[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N1)C)C)CCC(=O)N)CC(=O)N)C)[C@@H](C)O)CCCC2=CC=C(C=C2)OC)C(C)C)O)O
InChI
InChI=1S/C57H90N12O16/c1-11-14-15-16-17-20-35(71)28-41-48(75)55(82)62-38(13-3)51(78)66-46(31(4)5)54(81)63-39(21-18-19-34-22-24-36(85-10)25-23-34)52(79)67-47(33(7)70)57(84)69(9)42(29-44(59)73)53(80)61-37(12-2)50(77)64-40(26-27-43(58)72)56(83)68(8)30-45(74)60-32(6)49(76)65-41/h12-13,22-25,31-33,35,39-42,46-48,70-71,75H,11,14-21,26-30H2,1-10H3,(H2,58,72)(H2,59,73)(H,60,74)(H,61,80)(H,62,82)(H,63,81)(H,64,77)(H,65,76)(H,66,78)(H,67,79)/b37-12-,38-13+/t32-,33+,35-,39-,40-,41+,42-,46-,47-,48+/m0/s1
InChIKey
YRCPTMBCIKDNMH-XLNWVFMZSA-N
Compound name
3-[(3S,9S,12Z,15S,18S,21S,24S,27E,30R,31R)-15-(2-amino-2-oxoethyl)-12,27-di(ethylidene)-30-hydroxy-18-[(1R)-1-hydroxyethyl]-31-[(2S)-2-hydroxynonyl]-21-[3-(4-methoxyphenyl)propyl]-3,7,16-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1198.6598 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6671 327.5
[M+Na]+ 1221.6490 325.8
[M-H]- 1197.6525 314.4
[M+NH4]+ 1216.6936 321.0
[M+K]+ 1237.6230 299.0
[M+H-H2O]+ 1181.6571 293.7
[M+HCOO]- 1243.6580 320.6
[M+CH3COO]- 1257.6737 322.1
[M+Na-2H]- 1219.6345 330.0
[M]+ 1198.6593 325.7
[M]- 1198.6603 325.7
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.