CID 139590674

Cyanopeptolin cp962

Structural Information

Molecular Formula
C47H66N10O13
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C47H66N10O13/c1-6-11-35(59)51-32(24-37(61)62)41(64)55-39-26(4)70-46(69)38(25(2)3)54-42(65)33(22-28-15-17-29(58)18-16-28)56(5)45(68)34(23-27-12-8-7-9-13-27)57-36(60)20-19-31(44(57)67)53-40(63)30(52-43(39)66)14-10-21-50-47(48)49/h7-9,12-13,15-18,25-26,30-34,36,38-39,58,60H,6,10-11,14,19-24H2,1-5H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)
InChIKey
MLBXACTYSJSPGO-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)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-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.4811 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.48838 311.4
[M+Na]+ 1001.4703 310.5
[M-H]- 977.47382 303.7
[M+NH4]+ 996.51492 308.6
[M+K]+ 1017.4443 294.0
[M+H-H2O]+ 961.47836 282.6
[M+HCOO]- 1023.4793 308.5
[M+CH3COO]- 1037.4950 310.5
[M+Na-2H]- 999.45577 329.9
[M]+ 978.48055 327.1
[M]- 978.48165 327.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.