CID 171990293

Cyanopeptolin vw-1

Structural Information

Molecular Formula
C49H65N7O12S
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)CCSC)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CCCCN)NC(=O)C(CCC5=CC=C(C=C5)O)O
InChI
InChI=1S/C49H65N7O12S/c1-29-42(54-45(63)40(59)22-16-30-12-17-33(57)18-13-30)46(64)51-35(11-7-8-25-50)43(61)52-36-21-23-41(60)56(47(36)65)39(28-31-9-5-4-6-10-31)48(66)55(2)38(27-32-14-19-34(58)20-15-32)44(62)53-37(24-26-69-3)49(67)68-29/h4-6,9-10,12-15,17-20,29,35-42,57-60H,7-8,11,16,21-28,50H2,1-3H3,(H,51,64)(H,52,61)(H,53,62)(H,54,63)
InChIKey
GWCXPYUSQIUFHO-UHFFFAOYSA-N
Compound name
N-[15-(4-aminobutyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8-(2-methylsulfanylethyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-4-(4-hydroxyphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

975.44116 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.44844 302.2
[M+Na]+ 998.43038 308.0
[M-H]- 974.43388 293.7
[M+NH4]+ 993.47498 301.2
[M+K]+ 1014.4043 286.7
[M+H-H2O]+ 958.43842 275.8
[M+HCOO]- 1020.4394 301.5
[M+CH3COO]- 1034.4550 303.8
[M+Na-2H]- 996.41583 314.2
[M]+ 975.44061 320.4
[M]- 975.44171 320.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.