CID 171990377

Cyanopeptolin cp933b

Structural Information

Molecular Formula
C48H67N7O12
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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C48H67N7O12/c1-9-16-37(56)49-33(26-39(58)59)42(60)52-41-29(6)67-48(66)40(28(4)5)51-44(62)35(24-30-17-12-10-13-18-30)53(7)46(64)36(25-31-19-14-11-15-20-31)55-38(57)22-21-32(45(55)63)50-43(61)34(23-27(2)3)54(8)47(41)65/h10-15,17-20,27-29,32-36,38,40-41,57H,9,16,21-26H2,1-8H3,(H,49,56)(H,50,61)(H,51,62)(H,52,60)(H,58,59)
InChIKey
OCAUEQZVEYURAK-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-4,11,14-trimethyl-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.48474 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.49202 307.8
[M+Na]+ 956.47396 309.4
[M-H]- 932.47746 300.9
[M+NH4]+ 951.51856 305.7
[M+K]+ 972.44790 286.6
[M+H-H2O]+ 916.48200 279.7
[M+HCOO]- 978.48294 305.9
[M+CH3COO]- 992.49859 308.2
[M+Na-2H]- 954.45941 320.9
[M]+ 933.48419 324.6
[M]- 933.48529 324.6
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.