CID 146684880

Piricyclamide 7005e1

Structural Information

Molecular Formula
C56H78N10O15S
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCSC)CC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)OC/C=C(/C)\CCC=C(C)C)CC(=O)O
InChI
InChI=1S/C56H78N10O15S/c1-31(2)9-7-10-33(5)20-23-81-37-18-14-35(15-19-37)26-39-51(75)60-40(25-34-12-16-36(68)17-13-34)52(76)63-42(27-45(57)69)56(80)66-22-8-11-44(66)54(78)59-38(21-24-82-6)50(74)64-43(30-67)49(73)58-29-46(70)65-48(32(3)4)55(79)62-41(28-47(71)72)53(77)61-39/h9,12-20,32,38-44,48,67-68H,7-8,10-11,21-30H2,1-6H3,(H2,57,69)(H,58,73)(H,59,78)(H,60,75)(H,61,77)(H,62,79)(H,63,76)(H,64,74)(H,65,70)(H,71,72)/b33-20-/t38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
InChIKey
MBNLEZMNFKCZCT-LASRUHJTSA-N
Compound name
2-[(3S,6S,9S,12S,15S,21S,24S,27S)-3-(2-amino-2-oxoethyl)-9-[[4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-21-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-24-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-15-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1162.5369 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.5442 306.1
[M+Na]+ 1185.5261 308.7
[M-H]- 1161.5296 295.6
[M+NH4]+ 1180.5707 302.4
[M+K]+ 1201.5001 285.5
[M+H-H2O]+ 1145.5342 273.4
[M+HCOO]- 1207.5351 302.4
[M+CH3COO]- 1221.5508 304.4
[M+Na-2H]- 1183.5116 306.3
[M]+ 1162.5364 315.4
[M]- 1162.5374 315.4
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.