CID 169492282

Heinamide a3

Structural Information

Molecular Formula
C60H87N11O14
SMILES
CCCCC[C@@H]1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2CCC[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)N3CCC[C@H]3C(=O)NCC(=O)N1)CC4=CC=CC=C4)[C@@H](C)CC)CC(C)C)CC5=CC=C(C=C5)O)CO)CO
InChI
InChI=1S/C60H87N11O14/c1-7-10-12-19-39-31-49(75)63-45(33-72)54(79)64-41(9-3)59(84)71-27-16-21-48(71)57(82)68-46(34-73)55(80)66-43(29-38-22-24-40(74)25-23-38)52(77)65-42(28-35(4)5)53(78)69-51(36(6)8-2)58(83)67-44(30-37-17-13-11-14-18-37)60(85)70-26-15-20-47(70)56(81)61-32-50(76)62-39/h9,11,13-14,17-18,22-25,35-36,39,42-48,51,72-74H,7-8,10,12,15-16,19-21,26-34H2,1-6H3,(H,61,81)(H,62,76)(H,63,75)(H,64,79)(H,65,77)(H,66,80)(H,67,83)(H,68,82)(H,69,78)/b41-9+/t36-,39+,42+,43+,44+,45-,46-,47-,48-,51-/m0/s1
InChIKey
MTWUAQLAECPDDC-BKZVCSFGSA-N
Compound name
(3E,6S,10R,16S,22R,25S,28R,31R,34S,37S)-22-benzyl-25-[(2S)-butan-2-yl]-3-ethylidene-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

1185.6434 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.6507 296.6
[M+Na]+ 1208.6326 299.3
[M-H]- 1184.6361 282.0
[M+NH4]+ 1203.6772 291.4
[M+K]+ 1224.6066 278.0
[M+H-H2O]+ 1168.6407 262.6
[M+HCOO]- 1230.6416 291.7
[M+CH3COO]- 1244.6573 293.8
[M+Na-2H]- 1206.6181 286.8
[M]+ 1185.6429 296.8
[M]- 1185.6439 296.8
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.