CID 155802178

3-[(3s,6s,9s,12s,15s,18s,21s,24s)-12,15,18-tribenzyl-3,9-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]propanamide

Structural Information

Molecular Formula
C49H63N9O9
SMILES
C[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C)C)CCC(=O)N
InChI
InChI=1S/C49H63N9O9/c1-29(2)25-36-45(63)55-38(27-33-17-10-6-11-18-33)47(65)56-39(28-34-19-12-7-13-20-34)46(64)54-37(26-32-15-8-5-9-16-32)44(62)51-30(3)42(60)53-35(22-23-41(50)59)43(61)52-31(4)49(67)58-24-14-21-40(58)48(66)57-36/h5-13,15-20,29-31,35-40H,14,21-28H2,1-4H3,(H2,50,59)(H,51,62)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/t30-,31-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
LPFPRCWRCQGJHJ-FDLSECELSA-N
Compound name
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15,18-tribenzyl-3,9-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.47485 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.48213 281.8
[M+Na]+ 944.46407 286.7
[M-H]- 920.46757 269.7
[M+NH4]+ 939.50867 278.7
[M+K]+ 960.43801 264.6
[M+H-H2O]+ 904.47211 248.3
[M+HCOO]- 966.47305 279.4
[M+CH3COO]- 980.48870 282.1
[M+Na-2H]- 942.44952 280.0
[M]+ 921.47430 292.8
[M]- 921.47540 292.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.