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

literature stripe

Patent stripe

patents stripe