CID 171990335

Cyanopeptolin cp939b

Structural Information

Molecular Formula
C49H61N7O12
SMILES
CC1C(C(=O)N(C(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CC5=CC=CC=C5)C)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C49H61N7O12/c1-28(2)41-49(67)68-29(3)42(53-43(61)35(27-40(59)60)50-30(4)57)48(66)55(6)36(24-31-16-10-7-11-17-31)44(62)51-34-22-23-39(58)56(46(34)64)38(26-33-20-14-9-15-21-33)47(65)54(5)37(45(63)52-41)25-32-18-12-8-13-19-32/h7-21,28-29,34-39,41-42,58H,22-27H2,1-6H3,(H,50,57)(H,51,62)(H,52,63)(H,53,61)(H,59,60)
InChIKey
JZFURYDBQAWSAH-UHFFFAOYSA-N
Compound name
3-acetamido-4-oxo-4-[(2,5,15-tribenzyl-21-hydroxy-4,11,14-trimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.4378 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.44508 303.4
[M+Na]+ 962.42702 306.6
[M-H]- 938.43052 296.9
[M+NH4]+ 957.47162 302.0
[M+K]+ 978.40096 283.8
[M+H-H2O]+ 922.43506 274.7
[M+HCOO]- 984.43600 302.3
[M+CH3COO]- 998.45165 304.6
[M+Na-2H]- 960.41247 316.0
[M]+ 939.43725 322.8
[M]- 939.43835 322.8
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.