CID 155802312

(2s)-2-[[(2r)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2s,5s,8r,11s,12s,15s,18s,21r)-5-benzyl-8-[(2r)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula
C55H72N8O15
SMILES
CC[C@@H](C)[C@@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)C(C)C)O)CC4=CC=C(C=C4)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)C
InChI
InChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(60-43(67)24-22-39(54(75)76)58-48(69)40(56-32(6)64)26-34-14-18-36(65)19-15-34)51(72)59-41(27-35-16-20-37(66)21-17-35)49(70)57-38-23-25-44(68)63(52(38)73)47(29(2)3)53(74)62(7)42(50(71)61-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-42,44-47,65-66,68H,8,22-28H2,1-7H3,(H,56,64)(H,57,70)(H,58,69)(H,59,72)(H,60,67)(H,61,71)(H,75,76)/t30-,31+,38+,39+,40-,41+,42+,44-,45-,46+,47+/m1/s1
InChIKey
ROXJSZHCCCSPST-WKZGWEQNSA-N
Compound name
(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.5117 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.5190 323.5
[M+Na]+ 1107.5009 324.4
[M-H]- 1083.5044 319.4
[M+NH4]+ 1102.5455 322.0
[M+K]+ 1123.4749 303.7
[M+H-H2O]+ 1067.5090 293.7
[M+HCOO]- 1129.5099 321.7
[M+CH3COO]- 1143.5256 323.3
[M+Na-2H]- 1105.4864 341.2
[M]+ 1084.5112 344.1
[M]- 1084.5122 344.1
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.