CID 102287549

Iturin a

Structural Information

Molecular Formula
C48H74N12O14
SMILES
CC(C)CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
InChI
InChI=1S/C48H74N12O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-41(67)54-32(22-38(50)64)43(69)56-31(20-27-13-15-29(62)16-14-27)42(68)57-33(23-39(51)65)44(70)55-30(17-18-37(49)63)48(74)60-19-9-12-36(60)47(73)58-34(24-40(52)66)45(71)59-35(25-61)46(72)53-28/h13-16,26,28,30-36,61-62H,3-12,17-25H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,72)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,58,73)(H,59,71)/t28?,30-,31+,32-,33+,34+,35-,36-/m0/s1
InChIKey
RDUGMXONDQDIRN-QZBZMMCASA-N
Compound name
3-[(3S,6R,9R,12S,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methyldecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

164
References

201
Patents

1042.5448 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.5521 303.5
[M+Na]+ 1065.5340 300.9
[M-H]- 1041.5375 290.9
[M+NH4]+ 1060.5786 297.8
[M+K]+ 1081.5080 285.6
[M+H-H2O]+ 1025.5421 270.2
[M+HCOO]- 1087.5430 297.7
[M+CH3COO]- 1101.5587 299.8
[M+Na-2H]- 1063.5195 308.5
[M]+ 1042.5443 305.2
[M]- 1042.5453 305.2
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