CID 171990268

Cyanopeptolin cp950

Structural Information

Molecular Formula
C45H62N10O13
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)O)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H62N10O13/c1-23(2)36-44(67)68-24(3)37(53-39(62)31(22-35(59)60)49-25(4)56)41(64)50-29(12-9-19-48-45(46)47)38(61)51-30-17-18-34(58)55(42(30)65)33(21-26-10-7-6-8-11-26)43(66)54(5)32(40(63)52-36)20-27-13-15-28(57)16-14-27/h6-8,10-11,13-16,23-24,29-34,36-37,57-58H,9,12,17-22H2,1-5H3,(H,49,56)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)(H4,46,47,48)
InChIKey
DOKVHEQOLMQESO-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(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

950.44977 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.45705 306.1
[M+Na]+ 973.43899 305.2
[M-H]- 949.44249 298.4
[M+NH4]+ 968.48359 303.3
[M+K]+ 989.41293 289.0
[M+H-H2O]+ 933.44703 277.5
[M+HCOO]- 995.44797 303.3
[M+CH3COO]- 1009.4636 305.5
[M+Na-2H]- 971.42444 324.4
[M]+ 950.44922 321.9
[M]- 950.45032 321.9
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.