CID 171990444

Cyanopeptolin cp1005

Structural Information

Molecular Formula
C52H75N7O13
SMILES
CCCCCCCC(=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)OC)C(C)C)C
InChI
InChI=1S/C52H75N7O13/c1-9-10-11-12-16-19-41(60)53-38(29-43(62)63)47(65)57-45-32(6)72-52(70)44(31(4)5)56-48(66)39(27-34-20-22-35(71-8)23-21-34)58(7)51(69)40(28-33-17-14-13-15-18-33)59-42(61)25-24-36(50(59)68)54-46(64)37(26-30(2)3)55-49(45)67/h13-15,17-18,20-23,30-32,36-40,42,44-45,61H,9-12,16,19,24-29H2,1-8H3,(H,53,60)(H,54,64)(H,55,67)(H,56,66)(H,57,65)(H,62,63)
InChIKey
UUMAEXMRTPMBCL-UHFFFAOYSA-N
Compound name
4-[[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]-3-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.5423 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.5496 318.1
[M+Na]+ 1028.5315 319.3
[M-H]- 1004.5350 311.1
[M+NH4]+ 1023.5761 315.7
[M+K]+ 1044.5055 296.7
[M+H-H2O]+ 988.53956 289.7
[M+HCOO]- 1050.5405 315.7
[M+CH3COO]- 1064.5562 317.7
[M+Na-2H]- 1026.5170 331.6
[M]+ 1005.5418 333.5
[M]- 1005.5428 333.5
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.