CID 171990358

Cyanopeptolin cp1011b

Structural Information

Molecular Formula
C53H69N7O13
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)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=CC=C5)CC(C)C)C
InChI
InChI=1S/C53H69N7O13/c1-6-7-10-19-43(62)54-39(30-45(64)65)48(67)58-46-32(4)73-53(72)40(26-31(2)3)57-49(68)41(28-33-15-11-8-12-16-33)59(5)52(71)42(29-34-17-13-9-14-18-34)60-44(63)25-24-37(51(60)70)55-47(66)38(56-50(46)69)27-35-20-22-36(61)23-21-35/h8-9,11-18,20-23,31-32,37-42,44,46,61,63H,6-7,10,19,24-30H2,1-5H3,(H,54,62)(H,55,66)(H,56,69)(H,57,68)(H,58,67)(H,64,65)
InChIKey
LWEDZVZOOKCZPR-UHFFFAOYSA-N
Compound name
4-[[2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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

1011.49536 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5026 311.9
[M+Na]+ 1034.4846 314.6
[M-H]- 1010.4881 305.2
[M+NH4]+ 1029.5292 310.1
[M+K]+ 1050.4585 292.6
[M+H-H2O]+ 994.49262 282.8
[M+HCOO]- 1056.4936 310.2
[M+CH3COO]- 1070.5092 312.3
[M+Na-2H]- 1032.4700 325.1
[M]+ 1011.4948 329.7
[M]- 1011.4959 329.7
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.