CID 163152660

Cyanopeptolin 1006

Structural Information

Molecular Formula
C49H70N10O13
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C49H70N10O13/c1-6-7-9-16-37(61)53-34(26-39(63)64)43(66)57-41-28(4)72-48(71)40(27(2)3)56-44(67)35(24-30-17-19-31(60)20-18-30)58(5)47(70)36(25-29-13-10-8-11-14-29)59-38(62)22-21-33(46(59)69)55-42(65)32(54-45(41)68)15-12-23-52-49(50)51/h8,10-11,13-14,17-20,27-28,32-36,38,40-41,60,62H,6-7,9,12,15-16,21-26H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)
InChIKey
NXYIQBUCMJLPLM-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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

1006.5124 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.5197 316.7
[M+Na]+ 1029.5016 315.8
[M-H]- 1005.5051 309.0
[M+NH4]+ 1024.5462 313.8
[M+K]+ 1045.4756 299.0
[M+H-H2O]+ 989.50966 287.7
[M+HCOO]- 1051.5106 313.6
[M+CH3COO]- 1065.5263 315.5
[M+Na-2H]- 1027.4871 335.4
[M]+ 1006.5119 332.3
[M]- 1006.5129 332.3
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.