CID 171990338

Cyanopeptolin cp995

Structural Information

Molecular Formula
C49H69N7O13S
SMILES
CCCCCC(=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)OC)C(C)C)C
InChI
InChI=1S/C49H69N7O13S/c1-8-9-11-16-38(57)50-35(27-40(59)60)44(62)54-42-29(4)69-49(67)41(28(2)3)53-45(63)36(25-31-17-19-32(68-6)20-18-31)55(5)48(66)37(26-30-14-12-10-13-15-30)56-39(58)22-21-34(47(56)65)52-43(61)33(23-24-70-7)51-46(42)64/h10,12-15,17-20,28-29,33-37,39,41-42,58H,8-9,11,16,21-27H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)
InChIKey
KCLJUINLXIOBLG-UHFFFAOYSA-N
Compound name
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]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

995.4674 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.47468 309.7
[M+Na]+ 1018.4566 313.0
[M-H]- 994.46012 302.7
[M+NH4]+ 1013.5012 308.2
[M+K]+ 1034.4306 290.0
[M+H-H2O]+ 978.46466 283.0
[M+HCOO]- 1040.4656 308.3
[M+CH3COO]- 1054.4813 310.4
[M+Na-2H]- 1016.4421 322.9
[M]+ 995.46685 328.0
[M]- 995.46795 328.0
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.