CID 171990410

Cyanopeptolin cp921

Structural Information

Molecular Formula
C46H63N7O13
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)CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C46H63N7O13/c1-24(2)20-32-40(58)48-31-18-19-36(55)53(44(31)62)35(22-28-12-10-9-11-13-28)45(63)52(7)34(21-29-14-16-30(65-8)17-15-29)42(60)50-38(25(3)4)46(64)66-26(5)39(43(61)49-32)51-41(59)33(23-37(56)57)47-27(6)54/h9-17,24-26,31-36,38-39,55H,18-23H2,1-8H3,(H,47,54)(H,48,58)(H,49,61)(H,50,60)(H,51,59)(H,56,57)
InChIKey
RAWUYUQAKBKVSB-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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

921.44836 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.45564 302.5
[M+Na]+ 944.43758 303.6
[M-H]- 920.44108 295.4
[M+NH4]+ 939.48218 300.2
[M+K]+ 960.41152 281.8
[M+H-H2O]+ 904.44562 274.6
[M+HCOO]- 966.44656 300.5
[M+CH3COO]- 980.46221 302.9
[M+Na-2H]- 942.42303 315.4
[M]+ 921.44781 317.9
[M]- 921.44891 317.9
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.