CID 171990399

Cyanopeptolin cp1055

Structural Information

Molecular Formula
C55H73N7O14
SMILES
CCCCCCCC(=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/C55H73N7O14/c1-7-8-9-10-14-17-44(64)56-41(31-46(66)67)50(69)60-48-33(4)76-55(74)47(32(2)3)59-51(70)42(29-36-20-24-38(75-6)25-21-36)61(5)54(73)43(30-34-15-12-11-13-16-34)62-45(65)27-26-39(53(62)72)57-49(68)40(58-52(48)71)28-35-18-22-37(63)23-19-35/h11-13,15-16,18-25,32-33,39-43,45,47-48,63,65H,7-10,14,17,26-31H2,1-6H3,(H,56,64)(H,57,68)(H,58,71)(H,59,70)(H,60,69)(H,66,67)
InChIKey
PWXGIHDANCXNNH-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-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.5216 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.5289 319.3
[M+Na]+ 1078.5108 322.0
[M-H]- 1054.5143 312.9
[M+NH4]+ 1073.5554 317.5
[M+K]+ 1094.4848 299.4
[M+H-H2O]+ 1038.5189 290.6
[M+HCOO]- 1100.5198 317.5
[M+CH3COO]- 1114.5355 319.4
[M+Na-2H]- 1076.4963 333.0
[M]+ 1055.5211 336.4
[M]- 1055.5221 336.4
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.