CID 146682308

Acyclolaxaphycin a

Structural Information

Molecular Formula
C60H99N11O15
SMILES
CCCCC[C@H](CC(=O)N[C@@H](CCO)C(=O)N/C(=C/C)/C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)O)N
InChI
InChI=1S/C60H99N11O15/c1-11-15-17-22-39(61)30-48(75)63-42(23-25-72)53(79)64-41(14-4)60(86)71-33-40(74)31-47(71)57(83)65-43(24-26-73)54(80)67-46(29-38-20-18-16-19-21-38)55(81)66-45(28-35(7)8)56(82)69-51(37(10)13-3)59(85)70-50(36(9)12-2)58(84)68-44(27-34(5)6)52(78)62-32-49(76)77/h14,16,18-21,34-37,39-40,42-47,50-51,72-74H,11-13,15,17,22-33,61H2,1-10H3,(H,62,78)(H,63,75)(H,64,79)(H,65,83)(H,66,81)(H,67,80)(H,68,84)(H,69,82)(H,70,85)(H,76,77)/b41-14+/t36-,37-,39+,40+,42-,43-,44-,45+,46+,47-,50+,51-/m0/s1
InChIKey
WSDZDIHEDAEEBI-NZVCJXAPSA-N
Compound name
2-[[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(E)-2-[[(2S)-2-[[(3R)-3-aminooctanoyl]amino]-4-hydroxybutanoyl]amino]but-2-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1213.7322 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.7395 353.7
[M+Na]+ 1236.7214 343.0
[M-H]- 1212.7249 362.6
[M+NH4]+ 1231.7660 353.3
[M+K]+ 1252.6954 342.3
[M+H-H2O]+ 1196.7295 325.7
[M+HCOO]- 1258.7304 351.3
[M+CH3COO]- 1272.7461 351.6
[M+Na-2H]- 1234.7069 394.9
[M]+ 1213.7317 382.6
[M]- 1213.7327 382.6
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.