CID 171990382

Cyanopeptolin cp937

Structural Information

Molecular Formula
C46H63N7O12S
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)CCSC)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C46H63N7O12S/c1-7-14-35(54)47-32(25-37(56)57)41(59)51-39-27(4)65-46(64)38(26(2)3)50-42(60)33(23-28-15-10-8-11-16-28)52(5)45(63)34(24-29-17-12-9-13-18-29)53-36(55)20-19-31(44(53)62)49-40(58)30(21-22-66-6)48-43(39)61/h8-13,15-18,26-27,30-34,36,38-39,55H,7,14,19-25H2,1-6H3,(H,47,54)(H,48,61)(H,49,58)(H,50,60)(H,51,59)(H,56,57)
InChIKey
OHOGCGRLCFZUSY-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-4,11-dimethyl-15-(2-methylsulfanylethyl)-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

937.42554 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.43282 299.9
[M+Na]+ 960.41476 303.2
[M-H]- 936.41826 292.6
[M+NH4]+ 955.45936 298.4
[M+K]+ 976.38870 281.0
[M+H-H2O]+ 920.42280 273.0
[M+HCOO]- 982.42374 298.8
[M+CH3COO]- 996.43939 301.2
[M+Na-2H]- 958.40021 312.6
[M]+ 937.42499 318.9
[M]- 937.42609 318.9
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.