CID 171990341

Cyanopeptolin cp1014

Structural Information

Molecular Formula
C52H67N7O14
SMILES
CCCC(=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(N(C1=O)C)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)OC)C(C)C)C
InChI
InChI=1S/C52H67N7O14/c1-8-12-41(61)53-37(28-43(63)64)46(65)56-45-30(4)73-52(71)44(29(2)3)55-48(67)39(26-33-17-21-35(72-7)22-18-33)57(5)50(69)40(27-31-13-10-9-11-14-31)59-42(62)24-23-36(49(59)68)54-47(66)38(58(6)51(45)70)25-32-15-19-34(60)20-16-32/h9-11,13-22,29-30,36-40,42,44-45,60,62H,8,12,23-28H2,1-7H3,(H,53,61)(H,54,66)(H,55,67)(H,56,65)(H,63,64)
InChIKey
KEXVZDSTTXDAME-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,11,14-trimethyl-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-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1013.4746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.4819 314.1
[M+Na]+ 1036.4638 317.2
[M-H]- 1012.4673 308.1
[M+NH4]+ 1031.5084 312.6
[M+K]+ 1052.4378 293.9
[M+H-H2O]+ 996.47186 286.1
[M+HCOO]- 1058.4728 312.7
[M+CH3COO]- 1072.4885 314.7
[M+Na-2H]- 1034.4493 327.7
[M]+ 1013.4741 332.0
[M]- 1013.4751 332.0
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.