CID 171990359

Cyanopeptolin cp1083

Structural Information

Molecular Formula
C57H77N7O14
SMILES
CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)OC)C(C)C)C
InChI
InChI=1S/C57H77N7O14/c1-7-8-9-10-11-12-16-19-46(66)58-43(33-48(68)69)52(71)62-50-35(4)78-57(76)49(34(2)3)61-53(72)44(31-38-22-26-40(77-6)27-23-38)63(5)56(75)45(32-36-17-14-13-15-18-36)64-47(67)29-28-41(55(64)74)59-51(70)42(60-54(50)73)30-37-20-24-39(65)25-21-37/h13-15,17-18,20-27,34-35,41-45,47,49-50,65,67H,7-12,16,19,28-33H2,1-6H3,(H,58,66)(H,59,70)(H,60,73)(H,61,72)(H,62,71)(H,68,69)
InChIKey
LZFZVJQKGDLQKP-UHFFFAOYSA-N
Compound name
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]-3-(decanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1083.5529 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1084.5602 324.3
[M+Na]+ 1106.5421 327.1
[M-H]- 1082.5456 318.0
[M+NH4]+ 1101.5867 322.5
[M+K]+ 1122.5161 304.2
[M+H-H2O]+ 1066.5502 295.5
[M+HCOO]- 1128.5511 322.4
[M+CH3COO]- 1142.5668 324.1
[M+Na-2H]- 1104.5276 338.2
[M]+ 1083.5524 341.4
[M]- 1083.5534 341.4
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.