CID 171990258

Cyanopeptolin cp941

Structural Information

Molecular Formula
C48H59N7O13
SMILES
CC1C(C(=O)NC(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=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C48H59N7O13/c1-26(2)40-48(67)68-27(3)41(53-43(62)35(25-39(59)60)49-28(4)56)45(64)51-34(22-31-16-18-32(57)19-17-31)42(61)50-33-20-21-38(58)55(46(33)65)37(24-30-14-10-7-11-15-30)47(66)54(5)36(44(63)52-40)23-29-12-8-6-9-13-29/h6-19,26-27,33-38,40-41,57-58H,20-25H2,1-5H3,(H,49,56)(H,50,61)(H,51,64)(H,52,63)(H,53,62)(H,59,60)
InChIKey
CJGWDAARZLGCHE-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

941.4171 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.42438 299.0
[M+Na]+ 964.40632 301.7
[M-H]- 940.40982 292.2
[M+NH4]+ 959.45092 297.4
[M+K]+ 980.38026 280.3
[M+H-H2O]+ 924.41436 270.3
[M+HCOO]- 986.41530 297.7
[M+CH3COO]- 1000.4310 300.1
[M+Na-2H]- 962.39177 311.7
[M]+ 941.41655 316.8
[M]- 941.41765 316.8
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.