CID 171990349

Cyanopeptolin cp1023

Structural Information

Molecular Formula
C51H73N7O13S
SMILES
CCCCCCCC(=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)CCSC)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C51H73N7O13S/c1-8-9-10-11-15-18-40(59)52-37(29-42(61)62)46(64)56-44-31(4)71-51(69)43(30(2)3)55-47(65)38(27-33-19-21-34(70-6)22-20-33)57(5)50(68)39(28-32-16-13-12-14-17-32)58-41(60)24-23-36(49(58)67)54-45(63)35(25-26-72-7)53-48(44)66/h12-14,16-17,19-22,30-31,35-39,41,43-44,60H,8-11,15,18,23-29H2,1-7H3,(H,52,59)(H,53,66)(H,54,63)(H,55,65)(H,56,64)(H,61,62)
InChIKey
LCMFTCNBESHILH-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylsulfanylethyl)-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-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.4987 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.5060 314.9
[M+Na]+ 1046.4879 318.2
[M-H]- 1022.4914 307.9
[M+NH4]+ 1041.5325 313.4
[M+K]+ 1062.4619 295.0
[M+H-H2O]+ 1006.4960 288.1
[M+HCOO]- 1068.4969 313.4
[M+CH3COO]- 1082.5126 315.4
[M+Na-2H]- 1044.4734 328.4
[M]+ 1023.4982 333.2
[M]- 1023.4992 333.2
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.