CID 171990378

Cyanopeptolin cp983

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=CC=C3)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)OC)C(C)C)C
InChI
InChI=1S/C51H65N7O13/c1-7-14-40(59)52-37(28-42(61)62)46(64)56-44-30(4)71-51(69)43(29(2)3)55-47(65)38(26-33-19-21-34(70-6)22-20-33)57(5)50(68)39(27-32-17-12-9-13-18-32)58-41(60)24-23-35(49(58)67)53-45(63)36(54-48(44)66)25-31-15-10-8-11-16-31/h8-13,15-22,29-30,35-39,41,43-44,60H,7,14,23-28H2,1-6H3,(H,52,59)(H,53,63)(H,54,66)(H,55,65)(H,56,64)(H,61,62)
InChIKey
ODMPAGDPUHXNRG-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,15-dibenzyl-21-hydroxy-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-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 308.4
[M+Na]+ 1006.4533 311.2
[M-H]- 982.45677 301.8
[M+NH4]+ 1001.4979 306.7
[M+K]+ 1022.4272 288.8
[M+H-H2O]+ 966.46131 279.5
[M+HCOO]- 1028.4623 306.9
[M+CH3COO]- 1042.4779 309.1
[M+Na-2H]- 1004.4387 321.2
[M]+ 983.46350 326.5
[M]- 983.46460 326.5
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.