CID 22833262

Laxaphycin a

Structural Information

Molecular Formula
C60H97N11O14
SMILES
CCCCCC1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2C[C@@H](CC2C(=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@@H](C)CC)[C@@H](C)CC)CC(C)C)CC3=CC=CC=C3)CCO)O)CCO
InChI
InChI=1S/C60H97N11O14/c1-11-15-17-22-39-30-48(75)63-42(23-25-72)53(78)64-41(14-4)60(85)71-33-40(74)31-47(71)57(82)65-43(24-26-73)54(79)67-46(29-38-20-18-16-19-21-38)55(80)66-45(28-35(7)8)56(81)69-51(37(10)13-3)59(84)70-50(36(9)12-2)58(83)68-44(27-34(5)6)52(77)61-32-49(76)62-39/h14,16,18-21,34-37,39-40,42-47,50-51,72-74H,11-13,15,17,22-33H2,1-10H3,(H,61,77)(H,62,76)(H,63,75)(H,64,78)(H,65,82)(H,66,80)(H,67,79)(H,68,83)(H,69,81)(H,70,84)/b41-14+/t36-,37-,39?,40+,42-,43-,44-,45+,46+,47?,50+,51-/m0/s1
InChIKey
AQBJITSSPIIUAM-CCBYSCTGSA-N
Compound name
(3E,6S,16S,19R,22S,25R,28R,31S,36R)-28-benzyl-19,22-bis[(2S)-butan-2-yl]-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-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

5
References

0
Patents

1195.7217 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.7290 316.0
[M+Na]+ 1218.7109 316.2
[M-H]- 1194.7144 301.0
[M+NH4]+ 1213.7555 309.5
[M+K]+ 1234.6849 290.8
[M+H-H2O]+ 1178.7190 281.2
[M+HCOO]- 1240.7199 309.4
[M+CH3COO]- 1254.7356 311.2
[M+Na-2H]- 1216.6964 309.5
[M]+ 1195.7212 313.8
[M]- 1195.7222 313.8
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.