CID 155801633

(2r)-n-[(2s,5r,8s,11s,12s,15s,18s,21r)-5-benzyl-2,8-bis[(2r)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxy-2-methoxypropanamide

Structural Information

Molecular Formula
C45H64N6O12
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@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)OC)C
InChI
InChI=1S/C45H64N6O12/c1-8-25(3)36-45(61)63-27(5)37(49-41(57)34(24-52)62-7)42(58)46-31(20-17-28-15-18-30(53)19-16-28)39(55)47-32-21-22-35(54)51(43(32)59)38(26(4)9-2)44(60)50(6)33(40(56)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-54H,8-9,17,20-24H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)/t25-,26-,27+,31+,32+,33-,34-,35-,36+,37+,38+/m1/s1
InChIKey
AQKSWWARSJIVMX-HKDLZGAVSA-N
Compound name
(2R)-N-[(2S,5R,8S,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxy-2-methoxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.45825 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.46553 294.5
[M+Na]+ 903.44747 297.0
[M-H]- 879.45097 285.6
[M+NH4]+ 898.49207 292.0
[M+K]+ 919.42141 274.7
[M+H-H2O]+ 863.45551 267.3
[M+HCOO]- 925.45645 292.6
[M+CH3COO]- 939.47210 295.2
[M+Na-2H]- 901.43292 304.4
[M]+ 880.45770 306.2
[M]- 880.45880 306.2
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.