CID 171990354

Cyanopeptolin cp1050

Structural Information

Molecular Formula
C55H70N8O13
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=CNC4=CC=CC=C43)O)CC5=CC=CC=C5)C)CC6=CC=C(C=C6)OC)C(C)C)C
InChI
InChI=1S/C55H70N8O13/c1-7-8-10-19-44(64)57-41(29-46(66)67)50(69)61-48-32(4)76-55(74)47(31(2)3)60-51(70)42(26-34-20-22-36(75-6)23-21-34)62(5)54(73)43(27-33-15-11-9-12-16-33)63-45(65)25-24-39(53(63)72)58-49(68)40(59-52(48)71)28-35-30-56-38-18-14-13-17-37(35)38/h9,11-18,20-23,30-32,39-43,45,47-48,56,65H,7-8,10,19,24-29H2,1-6H3,(H,57,64)(H,58,68)(H,59,71)(H,60,70)(H,61,69)(H,66,67)
InChIKey
LLSZVELJVYNSCR-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-15-(1H-indol-3-ylmethyl)-5-[(4-methoxyphenyl)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

1050.5062 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5135 309.5
[M+Na]+ 1073.4954 313.6
[M-H]- 1049.4989 303.1
[M+NH4]+ 1068.5400 308.4
[M+K]+ 1089.4694 294.0
[M+H-H2O]+ 1033.5035 281.0
[M+HCOO]- 1095.5044 308.4
[M+CH3COO]- 1109.5201 310.4
[M+Na-2H]- 1071.4809 317.4
[M]+ 1050.5057 329.5
[M]- 1050.5067 329.5
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.