CID 171990421

Cyanopeptolin cp983b

Structural Information

Molecular Formula
C51H65N7O13
SMILES
CCCC(=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=CC=C5)CC(C)C)C
InChI
InChI=1S/C51H65N7O13/c1-6-13-41(60)52-37(28-43(62)63)46(65)56-44-30(4)71-51(70)38(24-29(2)3)55-47(66)39(26-31-14-9-7-10-15-31)57(5)50(69)40(27-32-16-11-8-12-17-32)58-42(61)23-22-35(49(58)68)53-45(64)36(54-48(44)67)25-33-18-20-34(59)21-19-33/h7-12,14-21,29-30,35-40,42,44,59,61H,6,13,22-28H2,1-5H3,(H,52,60)(H,53,64)(H,54,67)(H,55,66)(H,56,65)(H,62,63)
InChIKey
SCCOQAYSEZVBKI-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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

983.46405 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.47133 306.8
[M+Na]+ 1006.4533 309.4
[M-H]- 982.45677 300.0
[M+NH4]+ 1001.4979 305.1
[M+K]+ 1022.4272 287.7
[M+H-H2O]+ 966.46131 277.8
[M+HCOO]- 1028.4623 305.2
[M+CH3COO]- 1042.4779 307.4
[M+Na-2H]- 1004.4387 319.7
[M]+ 983.46350 324.6
[M]- 983.46460 324.6
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.