CID 71718338

Lyngbyastatin 8

Structural Information

Molecular Formula
C47H64N8O12
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](C(C)C)NC(=O)[C@H](C)NC(=O)C)C)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C47H64N8O12/c1-10-32-41(60)50-33-20-21-36(58)55(45(33)64)35(23-29-14-12-11-13-15-29)46(65)54(9)34(22-30-16-18-31(57)19-17-30)42(61)52-38(25(4)5)47(66)67-27(7)39(44(63)49-32)53-43(62)37(24(2)3)51-40(59)26(6)48-28(8)56/h10-19,24-27,33-39,57-58H,20-23H2,1-9H3,(H,48,56)(H,49,63)(H,50,60)(H,51,59)(H,52,61)(H,53,62)/b32-10-/t26-,27+,33-,34-,35-,36+,37-,38-,39-/m0/s1
InChIKey
YTNMIYTUTITMBX-JUZMHORNSA-N
Compound name
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-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]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

932.46436 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.47164 306.9
[M+Na]+ 955.45358 307.5
[M-H]- 931.45708 300.6
[M+NH4]+ 950.49818 304.8
[M+K]+ 971.42752 286.9
[M+H-H2O]+ 915.46162 278.2
[M+HCOO]- 977.46256 305.0
[M+CH3COO]- 991.47821 307.1
[M+Na-2H]- 953.43903 322.5
[M]+ 932.46381 325.5
[M]- 932.46491 325.5
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