CID 5491283

Plipastatin

Structural Information

Molecular Formula
C72H110N12O20
SMILES
CCCCCCCCCCCCCC(CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)CC)O
InChI
InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)
InChIKey
CUOJDWBMJMRDHN-UHFFFAOYSA-N
Compound name
5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

436
Patents

1462.7959 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1463.8032 370.3
[M+Na]+ 1485.7851 380.6
[M+NH4]+ 1480.8297 377.9
[M+K]+ 1501.7591 377.4
[M-H]- 1461.7886 376.8
[M+Na-2H]- 1483.7706 380.1
[M]+ 1462.7954 378.0
[M]- 1462.7964 378.0
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