CID 171990389

Cyanopeptolin cp1069

Structural Information

Molecular Formula
C56H75N7O14
SMILES
CCCCCCCCCC(=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=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C56H75N7O14/c1-6-7-8-9-10-11-15-18-45(66)57-42(32-47(68)69)51(71)61-49-34(4)77-56(76)48(33(2)3)60-52(72)43(30-37-21-25-39(65)26-22-37)62(5)55(75)44(31-35-16-13-12-14-17-35)63-46(67)28-27-40(54(63)74)58-50(70)41(59-53(49)73)29-36-19-23-38(64)24-20-36/h12-14,16-17,19-26,33-34,40-44,46,48-49,64-65,67H,6-11,15,18,27-32H2,1-5H3,(H,57,66)(H,58,70)(H,59,73)(H,60,72)(H,61,71)(H,68,69)
InChIKey
OWTWYWUAXMVFJW-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)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-(decanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.5372 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.5445 320.2
[M+Na]+ 1092.5264 322.8
[M-H]- 1068.5299 313.7
[M+NH4]+ 1087.5710 318.4
[M+K]+ 1108.5004 300.7
[M+H-H2O]+ 1052.5345 291.4
[M+HCOO]- 1114.5354 318.3
[M+CH3COO]- 1128.5511 320.2
[M+Na-2H]- 1090.5119 334.2
[M]+ 1069.5367 337.0
[M]- 1069.5377 337.0
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.