CID 171990306

Cyanopeptolin cp967

Structural Information

Molecular Formula
C51H65N7O12
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(N(C1=O)C)CC3=CC=CC=C3)O)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C(C)C)C
InChI
InChI=1S/C51H65N7O12/c1-7-17-40(59)52-36(29-42(61)62)45(63)55-44-31(4)70-51(69)43(30(2)3)54-47(65)38(27-33-20-13-9-14-21-33)56(5)49(67)39(28-34-22-15-10-16-23-34)58-41(60)25-24-35(48(58)66)53-46(64)37(57(6)50(44)68)26-32-18-11-8-12-19-32/h8-16,18-23,30-31,35-39,41,43-44,60H,7,17,24-29H2,1-6H3,(H,52,59)(H,53,64)(H,54,65)(H,55,63)(H,61,62)
InChIKey
HRECOZVVONMOCY-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-oxo-4-[(2,5,15-tribenzyl-21-hydroxy-4,11,14-trimethyl-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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

967.4691 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.47638 308.5
[M+Na]+ 990.45832 311.8
[M-H]- 966.46182 302.1
[M+NH4]+ 985.50292 307.1
[M+K]+ 1006.4323 288.7
[M+H-H2O]+ 950.46636 279.6
[M+HCOO]- 1012.4673 307.3
[M+CH3COO]- 1026.4830 309.4
[M+Na-2H]- 988.44377 321.3
[M]+ 967.46855 328.0
[M]- 967.46965 328.0
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.