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

1
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

patents stripe