CID 171990460

Cyanopeptolin 1040b

Structural Information

Molecular Formula
C54H72N8O13
SMILES
CCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C54H72N8O13/c1-6-7-9-14-44(66)56-38(25-27-43(55)65)49(69)60-47-32(4)75-54(74)46(31(2)3)59-50(70)41(29-35-17-22-37(64)23-18-35)61(5)53(73)42(30-34-12-10-8-11-13-34)62-45(67)28-26-40(52(62)72)58-48(68)39(57-51(47)71)24-19-33-15-20-36(63)21-16-33/h8,10-13,15-18,20-23,31-32,38-42,45-47,63-64,67H,6-7,9,14,19,24-30H2,1-5H3,(H2,55,65)(H,56,66)(H,57,71)(H,58,68)(H,59,70)(H,60,69)/t32-,38+,39+,40+,41+,42+,45-,46+,47+/m1/s1
InChIKey
WTBKCTKKBLWSJK-VAKIRRMKSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(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]-2-(hexanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.5219 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.5292 318.0
[M+Na]+ 1063.5111 320.4
[M-H]- 1039.5146 311.3
[M+NH4]+ 1058.5557 316.3
[M+K]+ 1079.4851 299.8
[M+H-H2O]+ 1023.5192 289.0
[M+HCOO]- 1085.5201 316.2
[M+CH3COO]- 1099.5358 318.1
[M+Na-2H]- 1061.4966 333.7
[M]+ 1040.5214 336.5
[M]- 1040.5224 336.5
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.