CID 171990450

Cyanopeptolin cp953

Structural Information

Molecular Formula
C50H63N7O12
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=CC=C5)C(C)C)C
InChI
InChI=1S/C50H63N7O12/c1-6-16-39(58)51-36(28-41(60)61)45(63)55-43-30(4)69-50(68)42(29(2)3)54-46(64)37(26-32-19-12-8-13-20-32)56(5)49(67)38(27-33-21-14-9-15-22-33)57-40(59)24-23-34(48(57)66)52-44(62)35(53-47(43)65)25-31-17-10-7-11-18-31/h7-15,17-22,29-30,34-38,40,42-43,59H,6,16,23-28H2,1-5H3,(H,51,58)(H,52,62)(H,53,65)(H,54,64)(H,55,63)(H,60,61)
InChIKey
VLKDXHOSJXZARV-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-oxo-4-[(2,5,15-tribenzyl-21-hydroxy-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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

953.4535 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.46078 303.5
[M+Na]+ 976.44272 306.3
[M-H]- 952.44622 296.6
[M+NH4]+ 971.48732 301.8
[M+K]+ 992.41666 284.5
[M+H-H2O]+ 936.45076 274.2
[M+HCOO]- 998.45170 302.1
[M+CH3COO]- 1012.4674 304.4
[M+Na-2H]- 974.42817 315.9
[M]+ 953.45295 322.2
[M]- 953.45405 322.2
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.