CID 155802296

Dtxsid501319390

Structural Information

Molecular Formula
C48H65N9O14
SMILES
C/C=C(\C)/C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H](N2[C@H](CC[C@H](C2=O)NC(=O)[C@H](NC1=O)CCC(=O)NCCO)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C
InChI
InChI=1S/C48H65N9O14/c1-6-26(2)41(63)52-32(16-19-37(49)60)43(65)55-40-28(4)71-48(70)27(3)51-44(66)35(24-30-12-14-31(59)15-13-30)56(5)47(69)36(25-29-10-8-7-9-11-29)57-39(62)21-18-34(46(57)68)54-42(64)33(53-45(40)67)17-20-38(61)50-22-23-58/h6-15,27-28,32-36,39-40,58-59,62H,16-25H2,1-5H3,(H2,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,67)(H,54,64)(H,55,65)/b26-6+/t27-,28+,32-,33+,34+,35+,36+,39-,40+/m0/s1
InChIKey
QWIPLKRRZPLLFU-MCULDJNBSA-N
Compound name
(2S)-N-[(2R,5R,8S,11R,12R,15R,18R,21S)-2-benzyl-21-hydroxy-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

991.4651 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.47238 310.7
[M+Na]+ 1014.4543 309.7
[M-H]- 990.45782 303.2
[M+NH4]+ 1009.4989 307.7
[M+K]+ 1030.4283 292.0
[M+H-H2O]+ 974.46236 281.9
[M+HCOO]- 1036.4633 307.7
[M+CH3COO]- 1050.4790 309.8
[M+Na-2H]- 1012.4398 327.2
[M]+ 991.46455 324.6
[M]- 991.46565 324.6
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.