CID 171990422

Cyanopeptolin cp1097

Structural Information

Molecular Formula
C58H79N7O14
SMILES
CCCCCCCCCC(=O)NC(CCC(=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/C58H79N7O14/c1-7-8-9-10-11-12-16-19-47(67)59-42(29-31-49(69)70)52(71)63-51-36(4)79-58(77)50(35(2)3)62-54(73)45(33-39-22-26-41(78-6)27-23-39)64(5)57(76)46(34-37-17-14-13-15-18-37)65-48(68)30-28-43(56(65)75)60-53(72)44(61-55(51)74)32-38-20-24-40(66)25-21-38/h13-15,17-18,20-27,35-36,42-46,48,50-51,66,68H,7-12,16,19,28-34H2,1-6H3,(H,59,67)(H,60,72)(H,61,74)(H,62,73)(H,63,71)(H,69,70)
InChIKey
SCWVRYAKKJQBDQ-UHFFFAOYSA-N
Compound name
5-[[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-(decanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1097.5685 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1098.5758 326.8
[M+Na]+ 1120.5577 329.6
[M-H]- 1096.5612 320.5
[M+NH4]+ 1115.6023 325.0
[M+K]+ 1136.5317 306.6
[M+H-H2O]+ 1080.5658 297.9
[M+HCOO]- 1142.5667 324.8
[M+CH3COO]- 1156.5824 326.5
[M+Na-2H]- 1118.5432 340.8
[M]+ 1097.5680 343.9
[M]- 1097.5690 343.9
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.