CID 171990396

Cyanopeptolin cp963b

Structural Information

Molecular Formula
C49H69N7O13
SMILES
CCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C49H69N7O13/c1-9-13-38(57)50-33(21-23-40(59)60)43(61)54-42-29(6)69-49(67)41(28(4)5)53-45(63)36(25-31-16-18-32(68-8)19-17-31)55(7)48(66)37(26-30-14-11-10-12-15-30)56-39(58)22-20-34(47(56)65)51-44(62)35(24-27(2)3)52-46(42)64/h10-12,14-19,27-29,33-37,39,41-42,58H,9,13,20-26H2,1-8H3,(H,50,57)(H,51,62)(H,52,64)(H,53,63)(H,54,61)(H,59,60)
InChIKey
PNZRKHHTASMXEG-UHFFFAOYSA-N
Compound name
5-[[2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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-(butanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.49536 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.50264 310.3
[M+Na]+ 986.48458 311.5
[M-H]- 962.48808 303.3
[M+NH4]+ 981.52918 308.0
[M+K]+ 1002.4585 289.3
[M+H-H2O]+ 946.49262 282.2
[M+HCOO]- 1008.4936 308.1
[M+CH3COO]- 1022.5092 310.3
[M+Na-2H]- 984.47003 323.6
[M]+ 963.49481 325.7
[M]- 963.49591 325.7
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.