CID 155802070

(2r)-2-acetamido-n-[(2s,5s,8s,11s,12s,15s,18s,21r)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(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]pentanediamide

Structural Information

Molecular Formula
C46H64N8O12
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=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C46H64N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-16,24-26,31-35,37-39,56,58H,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,31+,32-,33-,34-,35-,37+,38-,39-/m0/s1
InChIKey
GSMBUVTZXAPMMN-ZQPYCDFRSA-N
Compound name
(2R)-2-acetamido-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(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]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.46436 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.47164 304.2
[M+Na]+ 943.45358 305.0
[M-H]- 919.45708 296.8
[M+NH4]+ 938.49818 301.9
[M+K]+ 959.42752 285.1
[M+H-H2O]+ 903.46162 275.8
[M+HCOO]- 965.46256 302.1
[M+CH3COO]- 979.47821 304.4
[M+Na-2H]- 941.43903 319.1
[M]+ 920.46381 321.1
[M]- 920.46491 321.1
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.