CID 23657138

Lyngbyastatin 6

Structural Information

Molecular Formula
C54H70N8O18S
SMILES
C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CCC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@@H](COS(=O)(=O)O)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)OC
InChI
InChI=1S/C54H70N8O18S/c1-8-37-47(67)58-39-24-25-43(78-7)62(52(39)72)41(27-33-12-10-9-11-13-33)53(73)61(6)40(26-34-16-21-36(64)22-17-34)49(69)59-44(29(2)3)54(74)80-31(5)45(51(71)56-37)60-48(68)38(23-18-32-14-19-35(63)20-15-32)57-46(66)30(4)55-50(70)42(65)28-79-81(75,76)77/h8-17,19-22,29-31,38-45,63-65H,18,23-28H2,1-7H3,(H,55,70)(H,56,71)(H,57,66)(H,58,67)(H,59,69)(H,60,68)(H,75,76,77)/b37-8-/t30-,31+,38-,39-,40-,41-,42+,43+,44-,45-/m0/s1
InChIKey
MSJHPEKZCVVYTI-VIXCIGPQSA-N
Compound name
[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-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]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1150.4529 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1151.4602 320.7
[M+Na]+ 1173.4421 323.1
[M-H]- 1149.4456 317.7
[M+NH4]+ 1168.4867 319.9
[M+K]+ 1189.4161 301.2
[M+H-H2O]+ 1133.4502 292.7
[M+HCOO]- 1195.4511 319.6
[M+CH3COO]- 1209.4668 321.3
[M+Na-2H]- 1171.4276 338.1
[M]+ 1150.4524 340.9
[M]- 1150.4534 340.9
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.