CID 146684874

Lyngbyastatin 9

Structural Information

Molecular Formula
C49H68N8O12
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)C(C)C)C
InChI
InChI=1S/C49H68N8O12/c1-10-15-37(59)50-28(7)42(61)53-39(26(3)4)45(64)55-41-29(8)69-49(68)40(27(5)6)54-44(63)35(24-31-18-20-32(58)21-19-31)56(9)48(67)36(25-30-16-13-12-14-17-30)57-38(60)23-22-34(47(57)66)52-43(62)33(11-2)51-46(41)65/h11-14,16-21,26-29,34-36,38-41,58,60H,10,15,22-25H2,1-9H3,(H,50,59)(H,51,65)(H,52,62)(H,53,61)(H,54,63)(H,55,64)/t28-,29-,34-,35-,36-,38+,39-,40-,41-/m1/s1
InChIKey
KROYJVUBAIMQLZ-IQKOZBLYSA-N
Compound name
(2R)-N-[(2R,5R,8R,11R,12R,18R,21S)-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-[[(2R)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

960.49567 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.50295 312.1
[M+Na]+ 983.48489 312.7
[M-H]- 959.48839 305.8
[M+NH4]+ 978.52949 310.0
[M+K]+ 999.45883 291.8
[M+H-H2O]+ 943.49293 283.3
[M+HCOO]- 1005.4939 310.0
[M+CH3COO]- 1019.5095 312.1
[M+Na-2H]- 981.47034 327.9
[M]+ 960.49512 330.7
[M]- 960.49622 330.7
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.