CID 171990281

Cyanopeptolin cp969b

Structural Information

Molecular Formula
C50H63N7O13
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)O)C(C)C)C
InChI
InChI=1S/C50H63N7O13/c1-6-13-39(59)51-36(27-41(61)62)45(64)55-43-29(4)70-50(69)42(28(2)3)54-46(65)37(25-32-18-20-33(58)21-19-32)56(5)49(68)38(26-31-16-11-8-12-17-31)57-40(60)23-22-34(48(57)67)52-44(63)35(53-47(43)66)24-30-14-9-7-10-15-30/h7-12,14-21,28-29,34-38,40,42-43,58,60H,6,13,22-27H2,1-5H3,(H,51,59)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H,61,62)
InChIKey
FRDYSVQYLYKAPY-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,15-dibenzyl-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

969.44836 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.45564 304.2
[M+Na]+ 992.43758 306.8
[M-H]- 968.44108 297.4
[M+NH4]+ 987.48218 302.5
[M+K]+ 1008.4115 285.3
[M+H-H2O]+ 952.44562 275.3
[M+HCOO]- 1014.4466 302.7
[M+CH3COO]- 1028.4622 305.0
[M+Na-2H]- 990.42303 317.1
[M]+ 969.44781 322.0
[M]- 969.44891 322.0
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.