CID 155802365

Dtxsid301047256

Structural Information

Molecular Formula
C46H72N8O13
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)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@@H](NC1=O)CCCCN)O)[C@H](C)CC)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30+,31+,32+,33+,35-,37+,38+,39-/m1/s1
InChIKey
UWSQTXKVROPVDK-FSKBKGSBSA-N
Compound name
(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2R)-butan-2-yl]-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]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.5219 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.52918 309.2
[M+Na]+ 967.51112 308.0
[M-H]- 943.51462 300.5
[M+NH4]+ 962.55572 305.7
[M+K]+ 983.48506 289.0
[M+H-H2O]+ 927.51916 281.8
[M+HCOO]- 989.52010 305.9
[M+CH3COO]- 1003.5358 308.0
[M+Na-2H]- 965.49657 324.0
[M]+ 944.52135 319.8
[M]- 944.52245 319.8
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.