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

1
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

patents stripe