CID 155802254

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

Structural Information

Molecular Formula
C46H64N8O14
SMILES
CC[C@H](C)C1C(=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=C(C=C3)OC)C)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC=O)C
InChI
InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/t24-,25+,26+,31-,32-,33-,34-,36+,37?,38-,39+/m0/s1
InChIKey
OWICVIMBSMKDHR-FSUOFWIBSA-N
Compound name
(2S)-N-[(2R,5S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-formamidopentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.4542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.46148 305.5
[M+Na]+ 975.44342 306.0
[M-H]- 951.44692 297.5
[M+NH4]+ 970.48802 302.8
[M+K]+ 991.41736 286.6
[M+H-H2O]+ 935.45146 278.0
[M+HCOO]- 997.45240 303.0
[M+CH3COO]- 1011.4681 305.2
[M+Na-2H]- 973.42887 320.0
[M]+ 952.45365 318.3
[M]- 952.45475 318.3
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.