CID 57379439

Symplocin a

Structural Information

Molecular Formula
C56H86N8O14
SMILES
CC[C@@H](C)[C@H](C(=O)O[C@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)OC)O)N(C)C
InChI
InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1
InChIKey
NDLHEZRABDBDPY-YQLRASQXSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

1094.6263 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.6336 333.5
[M+Na]+ 1117.6155 328.6
[M-H]- 1093.6190 344.7
[M+NH4]+ 1112.6601 336.2
[M+K]+ 1133.5895 322.1
[M+H-H2O]+ 1077.6236 306.7
[M+HCOO]- 1139.6245 335.0
[M+CH3COO]- 1153.6402 335.9
[M+Na-2H]- 1115.6010 372.2
[M]+ 1094.6258 378.1
[M]- 1094.6268 378.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.