CID 73116098

Laxaphycin e

Structural Information

Molecular Formula
C62H101N11O14
SMILES
CCCCCCCC1CC(=O)NC(C(=O)NC(=CC)C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)C(C)CC)C(C)CC)CC(C)C)CC3=CC=CC=C3)CCO)O)CCO
InChI
InChI=1S/C62H101N11O14/c1-11-15-16-17-21-24-41-32-50(77)65-44(25-27-74)55(80)66-43(14-4)62(87)73-35-42(76)33-49(73)59(84)67-45(26-28-75)56(81)69-48(31-40-22-19-18-20-23-40)57(82)68-47(30-37(7)8)58(83)71-53(39(10)13-3)61(86)72-52(38(9)12-2)60(85)70-46(29-36(5)6)54(79)63-34-51(78)64-41/h14,18-20,22-23,36-39,41-42,44-49,52-53,74-76H,11-13,15-17,21,24-35H2,1-10H3,(H,63,79)(H,64,78)(H,65,77)(H,66,80)(H,67,84)(H,68,82)(H,69,81)(H,70,85)(H,71,83)(H,72,86)
InChIKey
WNBDJWWVEUXKFZ-UHFFFAOYSA-N
Compound name
28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-10-heptyl-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-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

0
References

0
Patents

1223.7529 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1224.7602 320.7
[M+Na]+ 1246.7421 321.0
[M-H]- 1222.7456 305.7
[M+NH4]+ 1241.7867 314.2
[M+K]+ 1262.7161 295.3
[M+H-H2O]+ 1206.7502 285.8
[M+HCOO]- 1268.7511 314.0
[M+CH3COO]- 1282.7668 315.7
[M+Na-2H]- 1244.7276 314.5
[M]+ 1223.7524 318.5
[M]- 1223.7534 318.5
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.