CID 171990425

Cyanopeptolin cp933

Structural Information

Molecular Formula
C48H67N7O12
SMILES
CCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C48H67N7O12/c1-8-15-37(56)49-32(21-23-39(58)59)42(60)53-41-29(6)67-48(66)40(28(4)5)52-44(62)35(25-30-16-11-9-12-17-30)54(7)47(65)36(26-31-18-13-10-14-19-31)55-38(57)22-20-33(46(55)64)50-43(61)34(24-27(2)3)51-45(41)63/h9-14,16-19,27-29,32-36,38,40-41,57H,8,15,20-26H2,1-7H3,(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)(H,58,59)
InChIKey
SFFHWRSXUQPIRP-UHFFFAOYSA-N
Compound name
4-(butanoylamino)-5-[[2,5-dibenzyl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.48474 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.49202 305.6
[M+Na]+ 956.47396 306.8
[M-H]- 932.47746 298.3
[M+NH4]+ 951.51856 303.3
[M+K]+ 972.44790 285.1
[M+H-H2O]+ 916.48200 277.0
[M+HCOO]- 978.48294 303.5
[M+CH3COO]- 992.49859 305.8
[M+Na-2H]- 954.45941 318.4
[M]+ 933.48419 321.7
[M]- 933.48529 321.7
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.