CID 23657136

Lyngbyastatin 5

Structural Information

Molecular Formula
C53H68N8O15
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](CO)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O
InChI
InChI=1S/C53H68N8O15/c1-7-36-46(68)57-38-23-24-42(66)61(51(38)73)40(26-32-11-9-8-10-12-32)52(74)60(6)39(25-33-15-20-35(64)21-16-33)48(70)58-43(28(2)3)53(75)76-30(5)44(50(72)55-36)59-47(69)37(22-17-31-13-18-34(63)19-14-31)56-45(67)29(4)54-49(71)41(65)27-62/h7-16,18-21,28-30,37-44,62-66H,17,22-27H2,1-6H3,(H,54,71)(H,55,72)(H,56,67)(H,57,68)(H,58,70)(H,59,69)/b36-7-/t29-,30+,37-,38-,39-,40-,41+,42+,43-,44-/m0/s1
InChIKey
KKTKZTTVMLKFOE-RNXFLSOQSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-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-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]propanoyl]amino]-4-(4-hydroxyphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1056.4805 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.4878 315.9
[M+Na]+ 1079.4697 316.9
[M-H]- 1055.4732 310.9
[M+NH4]+ 1074.5143 314.2
[M+K]+ 1095.4437 297.2
[M+H-H2O]+ 1039.4778 286.5
[M+HCOO]- 1101.4787 314.0
[M+CH3COO]- 1115.4944 315.9
[M+Na-2H]- 1077.4552 332.8
[M]+ 1056.4800 334.5
[M]- 1056.4810 334.5
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