CID 146684875

Lyngbyastatin 10

Structural Information

Molecular Formula
C49H67BrN8O12
SMILES
CCCC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)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(=CC)NC1=O)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)O)Br)C(C)C)C
InChI
InChI=1S/C49H67BrN8O12/c1-10-15-37(60)51-27(7)42(62)54-39(25(3)4)45(65)56-41-28(8)70-49(69)40(26(5)6)55-44(64)34(24-30-18-20-36(59)31(50)22-30)57(9)48(68)35(23-29-16-13-12-14-17-29)58-38(61)21-19-33(47(58)67)53-43(63)32(11-2)52-46(41)66/h11-14,16-18,20,22,25-28,33-35,38-41,59,61H,10,15,19,21,23-24H2,1-9H3,(H,51,60)(H,52,66)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/t27-,28-,33-,34-,35-,38+,39-,40-,41-/m1/s1
InChIKey
QGIQHZHVLBXUBA-YSCVKCFFSA-N
Compound name
(2R)-N-[(2R,5R,8R,11R,12R,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-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-[[(2R)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.4061 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.4134 318.2
[M+Na]+ 1061.3953 318.9
[M-H]- 1037.3988 312.5
[M+NH4]+ 1056.4399 316.2
[M+K]+ 1077.3693 298.9
[M+H-H2O]+ 1021.4034 291.4
[M+HCOO]- 1083.4043 316.1
[M+CH3COO]- 1097.4200 317.9
[M+Na-2H]- 1059.3808 333.2
[M]+ 1038.4056 334.8
[M]- 1038.4066 334.8
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

No patent data available for this compound.