CID 155802021

Cyanopeptolin 1068

Structural Information

Molecular Formula
C53H77ClN8O13
SMILES
CCCCCC(=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)CCCCN(C)C)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)O)Cl)C(C)CC)C
InChI
InChI=1S/C53H77ClN8O13/c1-8-10-12-20-42(64)55-37(23-26-44(66)67)48(69)59-46-32(4)75-53(74)45(31(3)9-2)58-49(70)39(30-34-21-24-41(63)35(54)28-34)61(7)52(73)40(29-33-17-13-11-14-18-33)62-43(65)25-22-38(51(62)72)57-47(68)36(56-50(46)71)19-15-16-27-60(5)6/h11,13-14,17-18,21,24,28,31-32,36-40,43,45-46,63,65H,8-10,12,15-16,19-20,22-23,25-27,29-30H2,1-7H3,(H,55,64)(H,56,71)(H,57,68)(H,58,70)(H,59,69)(H,66,67)
InChIKey
CUDZGXXIBRAWAU-UHFFFAOYSA-N
Compound name
5-[[2-benzyl-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.5299 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.5372 313.8
[M+Na]+ 1091.5191 315.1
[M-H]- 1067.5226 307.2
[M+NH4]+ 1086.5637 311.7
[M+K]+ 1107.4931 293.5
[M+H-H2O]+ 1051.5272 286.1
[M+HCOO]- 1113.5281 311.7
[M+CH3COO]- 1127.5438 313.7
[M+Na-2H]- 1089.5046 331.2
[M]+ 1068.5294 329.9
[M]- 1068.5304 329.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.