CID 171990386

Cyanopeptolin cp963

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.49536 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.50264 308.9
[M+Na]+ 986.48458 309.9
[M-H]- 962.48808 301.7
[M+NH4]+ 981.52918 306.5
[M+K]+ 1002.4585 288.4
[M+H-H2O]+ 946.49262 280.7
[M+HCOO]- 1008.4936 306.7
[M+CH3COO]- 1022.5092 308.9
[M+Na-2H]- 984.47003 322.3
[M]+ 963.49481 324.0
[M]- 963.49591 324.0
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.