CID 171990255

Cyanopeptolin cp922

Structural Information

Molecular Formula
C44H62N10O12
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=C(C=C3)OC)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C44H62N10O12/c1-23(2)35-43(64)66-24(3)36(52-37(58)28(45)22-34(56)57)40(61)49-29(12-9-19-48-44(46)47)38(59)50-30-17-18-33(55)54(41(30)62)32(21-25-10-7-6-8-11-25)42(63)53(4)31(39(60)51-35)20-26-13-15-27(65-5)16-14-26/h6-8,10-11,13-16,23-24,28-33,35-36,55H,9,12,17-22,45H2,1-5H3,(H,49,61)(H,50,59)(H,51,60)(H,52,58)(H,56,57)(H4,46,47,48)
InChIKey
CAZRXRUTDCQDKT-UHFFFAOYSA-N
Compound name
3-amino-4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-methoxyphenyl)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

922.4549 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.46218 303.4
[M+Na]+ 945.44412 303.2
[M-H]- 921.44762 294.8
[M+NH4]+ 940.48872 300.7
[M+K]+ 961.41806 287.0
[M+H-H2O]+ 905.45216 275.1
[M+HCOO]- 967.45310 300.8
[M+CH3COO]- 981.46875 303.0
[M+Na-2H]- 943.42957 321.1
[M]+ 922.45435 319.3
[M]- 922.45545 319.3
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.