CID 171990266

Cyanopeptolin cp929

Structural Information

Molecular Formula
C47H59N7O13
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)CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C47H59N7O13/c1-25(2)39-47(65)67-26(3)40(52-41(59)32(48)24-38(57)58)44(62)50-34(21-28-11-15-30(55)16-12-28)42(60)49-33-19-20-37(56)54(45(33)63)36(23-27-9-7-6-8-10-27)46(64)53(4)35(43(61)51-39)22-29-13-17-31(66-5)18-14-29/h6-18,25-26,32-37,39-40,55-56H,19-24,48H2,1-5H3,(H,49,60)(H,50,62)(H,51,61)(H,52,59)(H,57,58)
InChIKey
DJPGRFZCZYRNCA-UHFFFAOYSA-N
Compound name
3-amino-4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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

929.4171 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.42438 297.1
[M+Na]+ 952.40632 300.3
[M-H]- 928.40982 289.6
[M+NH4]+ 947.45092 295.5
[M+K]+ 968.38026 279.3
[M+H-H2O]+ 912.41436 269.2
[M+HCOO]- 974.41530 295.9
[M+CH3COO]- 988.43095 298.3
[M+Na-2H]- 950.39177 309.6
[M]+ 929.41655 313.6
[M]- 929.41765 313.6
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.