CID 72380

[(2s)-2,3-dihydroxy-2-methyl-propyl]-hydroxy-isopropyl-methyl-heptaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C36H48N8O12S
SMILES
C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5CC(C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](NC2=O)C[C@@](C)(CO)O)C(C)C)C(=O)O
InChI
InChI=1S/C36H48N8O12S/c1-15(2)25-31(51)43-26(35(54)55)32(52)40-23-13-57-33-19(18-7-5-6-8-20(18)41-33)10-21(28(48)39-22(29(49)42-25)11-36(4,56)14-45)38-27(47)16(3)37-30(50)24-9-17(46)12-44(24)34(23)53/h5-8,15-17,21-26,41,45-46,56H,9-14H2,1-4H3,(H,37,50)(H,38,47)(H,39,48)(H,40,52)(H,42,49)(H,43,51)(H,54,55)/t16-,17?,21-,22-,23-,24-,25?,26-,36-/m0/s1
InChIKey
WFTPZVCBTJDQRQ-RIENQSPCSA-N
Compound name
(1S,14R,20S,23S,28S,34S)-28-[(2S)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-34-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.3112 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.31848 277.9
[M+Na]+ 839.30042 282.8
[M-H]- 815.30392 263.9
[M+NH4]+ 834.34502 274.0
[M+K]+ 855.27436 262.7
[M+H-H2O]+ 799.30846 247.5
[M+HCOO]- 861.30940 274.8
[M+CH3COO]- 875.32505 277.5
[M+Na-2H]- 837.28587 263.0
[M]+ 816.31065 280.7
[M]- 816.31175 280.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.