CID 17268

Physalaemin

Structural Information

Molecular Formula
C58H84N14O16S
SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4
InChI
InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)
InChIKey
SHSUJLMLURFKID-UHFFFAOYSA-N
Compound name
4-[2-[[4-amino-1-[[6-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

251
References

273
Patents

1264.5911 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1265.5984 355.1
[M+Na]+ 1287.5803 346.0
[M-H]- 1263.5838 363.1
[M+NH4]+ 1282.6249 354.9
[M+K]+ 1303.5543 349.7
[M+H-H2O]+ 1247.5884 326.2
[M+HCOO]- 1309.5893 352.5
[M+CH3COO]- 1323.6050 352.5
[M+Na-2H]- 1285.5658 393.1
[M]+ 1264.5906 384.6
[M]- 1264.5916 384.6
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

patents stripe