CID 169492280

Heinamide a1

Structural Information

Molecular Formula
C60H87N11O16
SMILES
CCCCC[C@@H]1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3C[C@@H](C[C@H]3C(=O)NCC(=O)N1)O)CC4=CC=CC=C4)[C@@H](C)CC)CC(C)C)CC5=CC=C(C=C5)O)CO)O)CO
InChI
InChI=1S/C60H87N11O16/c1-7-10-12-17-37-25-49(77)63-45(31-72)54(81)64-41(9-3)59(86)71-30-40(76)27-48(71)57(84)68-46(32-73)55(82)66-43(23-36-18-20-38(74)21-19-36)52(79)65-42(22-33(4)5)53(80)69-51(34(6)8-2)58(85)67-44(24-35-15-13-11-14-16-35)60(87)70-29-39(75)26-47(70)56(83)61-28-50(78)62-37/h9,11,13-16,18-21,33-34,37,39-40,42-48,51,72-76H,7-8,10,12,17,22-32H2,1-6H3,(H,61,83)(H,62,78)(H,63,77)(H,64,81)(H,65,79)(H,66,82)(H,67,85)(H,68,84)(H,69,80)/b41-9+/t34-,37+,39+,40+,42+,43+,44+,45-,46-,47-,48-,51-/m0/s1
InChIKey
QVLTZWVEFSYWKB-WWEICQCCSA-N
Compound name
(3E,6S,10R,16S,18R,22R,25S,28R,31R,34S,37S,39R)-22-benzyl-25-[(2S)-butan-2-yl]-3-ethylidene-18,39-dihydroxy-6,34-bis(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-28-(2-methylpropyl)-10-pentyl-1,4,7,11,14,20,23,26,29,32,35-undecazatricyclo[35.3.0.016,20]tetracontane-2,5,8,12,15,21,24,27,30,33,36-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1217.6332 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.6405 298.0
[M+Na]+ 1240.6224 300.4
[M-H]- 1216.6259 283.9
[M+NH4]+ 1235.6670 292.8
[M+K]+ 1256.5964 279.7
[M+H-H2O]+ 1200.6305 265.1
[M+HCOO]- 1262.6314 293.0
[M+CH3COO]- 1276.6471 295.1
[M+Na-2H]- 1238.6079 289.3
[M]+ 1217.6327 296.7
[M]- 1217.6337 296.7
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.