CID 171990282

Cyanopeptolin cp939

Structural Information

Molecular Formula
C45H61N7O13S
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)OC)C)CC4=CC=CC=C4)O)CCSC)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H61N7O13S/c1-24(2)37-45(63)65-25(3)38(50-40(58)32(23-36(55)56)46-26(4)53)42(60)47-30(19-20-66-7)39(57)48-31-17-18-35(54)52(43(31)61)34(22-27-11-9-8-10-12-27)44(62)51(5)33(41(59)49-37)21-28-13-15-29(64-6)16-14-28/h8-16,24-25,30-35,37-38,54H,17-23H2,1-7H3,(H,46,53)(H,47,60)(H,48,57)(H,49,59)(H,50,58)(H,55,56)
InChIKey
FTOMHPZFKMZMAZ-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)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-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.4048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.41208 299.1
[M+Na]+ 962.39402 302.4
[M-H]- 938.39752 292.1
[M+NH4]+ 957.43862 297.7
[M+K]+ 978.36796 280.0
[M+H-H2O]+ 922.40206 272.8
[M+HCOO]- 984.40300 298.1
[M+CH3COO]- 998.41865 300.4
[M+Na-2H]- 960.37947 312.0
[M]+ 939.40425 317.5
[M]- 939.40535 317.5
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.