CID 169492281

Heinamide a2

Structural Information

Molecular Formula
C60H87N11O15
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)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)CO
InChI
InChI=1S/C60H87N11O15/c1-7-10-12-18-38-28-49(76)63-45(32-72)54(80)64-41(9-3)59(85)70-24-15-19-47(70)57(83)68-46(33-73)55(81)66-43(26-37-20-22-39(74)23-21-37)52(78)65-42(25-34(4)5)53(79)69-51(35(6)8-2)58(84)67-44(27-36-16-13-11-14-17-36)60(86)71-31-40(75)29-48(71)56(82)61-30-50(77)62-38/h9,11,13-14,16-17,20-23,34-35,38,40,42-48,51,72-75H,7-8,10,12,15,18-19,24-33H2,1-6H3,(H,61,82)(H,62,77)(H,63,76)(H,64,80)(H,65,78)(H,66,81)(H,67,84)(H,68,83)(H,69,79)/b41-9+/t35-,38+,40+,42+,43+,44+,45-,46-,47-,48-,51-/m0/s1
InChIKey
HYJDKTCLVOVFBX-AJKNKOHSSA-N
Compound name
(3E,6S,10R,16S,18R,22R,25S,28R,31R,34S,37S)-22-benzyl-25-[(2S)-butan-2-yl]-3-ethylidene-18-hydroxy-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

1201.6383 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1202.6456 297.3
[M+Na]+ 1224.6275 299.8
[M-H]- 1200.6310 282.9
[M+NH4]+ 1219.6721 292.1
[M+K]+ 1240.6015 278.9
[M+H-H2O]+ 1184.6356 263.8
[M+HCOO]- 1246.6365 292.3
[M+CH3COO]- 1260.6522 294.4
[M+Na-2H]- 1222.6130 288.0
[M]+ 1201.6378 296.8
[M]- 1201.6388 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.