CID 146684881

Piricyclamide 7005e1-m(o)

Structural Information

Molecular Formula
C56H78N10O16S
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)CCS(=O)C)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/C56H78N10O16S/c1-31(2)9-7-10-33(5)20-23-82-37-18-14-35(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(21-24-83(6)81)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-,83?/m0/s1
InChIKey
GTLMUNVPVPGMMM-BHZAYHJKSA-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-methylsulfinylethyl)-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

1178.5317 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.5390 305.8
[M+Na]+ 1201.5209 307.7
[M-H]- 1177.5244 296.2
[M+NH4]+ 1196.5655 302.1
[M+K]+ 1217.4949 284.6
[M+H-H2O]+ 1161.5290 273.0
[M+HCOO]- 1223.5299 302.1
[M+CH3COO]- 1237.5456 304.0
[M+Na-2H]- 1199.5064 306.8
[M]+ 1178.5312 315.5
[M]- 1178.5322 315.5
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.