CID 171990374

Cyanopeptolin cp953b

Structural Information

Molecular Formula
C45H61N7O13S
SMILES
CCC(=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=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C45H61N7O13S/c1-7-34(54)46-31(23-36(56)57)40(59)50-38-25(4)65-45(64)37(24(2)3)49-41(60)32(21-27-13-15-28(53)16-14-27)51(5)44(63)33(22-26-11-9-8-10-12-26)52-35(55)18-17-30(43(52)62)48-39(58)29(19-20-66-6)47-42(38)61/h8-16,24-25,29-33,35,37-38,53,55H,7,17-23H2,1-6H3,(H,46,54)(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,56,57)
InChIKey
NUJCTLHIMYBESD-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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-oxo-3-(propanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.4048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.41208 298.2
[M+Na]+ 962.39402 301.3
[M-H]- 938.39752 291.0
[M+NH4]+ 957.43862 296.7
[M+K]+ 978.36796 279.5
[M+H-H2O]+ 922.40206 271.7
[M+HCOO]- 984.40300 297.0
[M+CH3COO]- 998.41865 299.4
[M+Na-2H]- 960.37947 311.1
[M]+ 939.40425 316.2
[M]- 939.40535 316.2
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.