CID 155802114

(2s)-n-[(2s,5r,8s,11r,12r,15r,18r,21s)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-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-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

Structural Information

Molecular Formula
C49H70N8O13
SMILES
C[C@@H]1[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)N[C@H](C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC(C)C)O)CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C49H70N8O13/c1-25(2)20-33-42(62)51-32-18-19-39(61)57(47(32)67)36(21-26(3)4)48(68)56(8)35(22-29-12-10-9-11-13-29)44(64)54-40(27(5)6)49(69)70-28(7)41(46(66)53-33)55-43(63)34(24-38(50)60)52-45(65)37(59)23-30-14-16-31(58)17-15-30/h9-17,25-28,32-37,39-41,58-59,61H,18-24H2,1-8H3,(H2,50,60)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)/t28-,32-,33-,34+,35-,36+,37-,39+,40+,41-/m1/s1
InChIKey
IRVJVPYNSVRRCE-VPPHHLPSSA-N
Compound name
(2S)-N-[(2S,5R,8S,11R,12R,15R,18R,21S)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-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-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.5062 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.51348 313.3
[M+Na]+ 1001.4954 313.4
[M-H]- 977.49892 307.6
[M+NH4]+ 996.54002 311.2
[M+K]+ 1017.4694 293.4
[M+H-H2O]+ 961.50346 284.3
[M+HCOO]- 1023.5044 311.2
[M+CH3COO]- 1037.5201 313.2
[M+Na-2H]- 999.48087 330.2
[M]+ 978.50565 332.2
[M]- 978.50675 332.2
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.