CID 146682223

Kyanamide

Structural Information

Molecular Formula
C52H73N9O11
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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C(C)C)C
InChI
InChI=1S/C52H73N9O11/c1-8-9-11-20-42(63)55-36(21-23-41(53)62)46(65)59-45-31(6)72-52(71)44(30(4)5)58-48(67)39(27-33-28-54-35-19-15-14-18-34(33)35)60(7)51(70)40(26-32-16-12-10-13-17-32)61-43(64)24-22-37(50(61)69)56-47(66)38(25-29(2)3)57-49(45)68/h10,12-19,28-31,36-40,43-45,54,64H,8-9,11,20-27H2,1-7H3,(H2,53,62)(H,55,63)(H,56,66)(H,57,68)(H,58,67)(H,59,65)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey
JVVDUOFFWLHVFE-NUOSYCILSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-15-(2-methylpropyl)-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

1
Patents

999.54297 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5502 311.8
[M+Na]+ 1022.5322 314.1
[M-H]- 998.53569 304.6
[M+NH4]+ 1017.5768 310.1
[M+K]+ 1038.5061 296.4
[M+H-H2O]+ 982.54023 283.1
[M+HCOO]- 1044.5412 310.0
[M+CH3COO]- 1058.5568 312.0
[M+Na-2H]- 1020.5176 321.5
[M]+ 999.54242 331.6
[M]- 999.54352 331.6
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

patents stripe