CID 146682311

[l-val8]laxaphycin a

Structural Information

Molecular Formula
C59H95N11O14
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)N[C@H](C(=O)NCC(=O)N1)CC(C)C)C(C)C)[C@@H](C)CC)CC(C)C)CC3=CC=CC=C3)CCO)O)CCO
InChI
InChI=1S/C59H95N11O14/c1-11-14-16-21-38-29-47(74)62-41(22-24-71)52(77)63-40(13-3)59(84)70-32-39(73)30-46(70)56(81)64-42(23-25-72)53(78)66-45(28-37-19-17-15-18-20-37)54(79)65-44(27-34(6)7)55(80)69-50(36(10)12-2)58(83)68-49(35(8)9)57(82)67-43(26-33(4)5)51(76)60-31-48(75)61-38/h13,15,17-20,33-36,38-39,41-46,49-50,71-73H,11-12,14,16,21-32H2,1-10H3,(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,81)(H,65,79)(H,66,78)(H,67,82)(H,68,83)(H,69,80)/b40-13+/t36-,38+,39+,41-,42-,43-,44+,45+,46-,49+,50-/m0/s1
InChIKey
SVJZMRXSYHBCBV-VJDBXJDMSA-N
Compound name
(3E,6S,10R,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-22-[(2S)-butan-2-yl]-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-19-propan-2-yl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1181.706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.7133 313.6
[M+Na]+ 1204.6952 313.8
[M-H]- 1180.6987 298.6
[M+NH4]+ 1199.7398 307.2
[M+K]+ 1220.6692 288.5
[M+H-H2O]+ 1164.7033 278.9
[M+HCOO]- 1226.7042 307.1
[M+CH3COO]- 1240.7199 309.0
[M+Na-2H]- 1202.6807 307.0
[M]+ 1181.7055 311.5
[M]- 1181.7065 311.5
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.