CID 155802028

Dtxsid001046980

Structural Information

Molecular Formula
C49H68N8O12
SMILES
C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@@H]2CC=CN(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)CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C49H68N8O12/c1-26(2)21-34-42(61)51-33-15-12-20-57(47(33)66)37(22-27(3)4)48(67)56(8)36(23-30-13-10-9-11-14-30)44(63)54-40(28(5)6)49(68)69-29(7)41(46(65)53-34)55-43(62)35(25-39(50)60)52-45(64)38(59)24-31-16-18-32(58)19-17-31/h9-14,16-20,26-29,33-38,40-41,58-59H,15,21-25H2,1-8H3,(H2,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,63)(H,55,62)/t29-,33-,34-,35+,36-,37-,38-,40-,41-/m1/s1
InChIKey
DFOCHYXOOMGICE-BBJLODPZSA-N
Compound name
(2S)-N-[(2R,5R,8R,11R,12R,15R,18R)-5-benzyl-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]docos-20-en-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

960.49567 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.50295 311.5
[M+Na]+ 983.48489 312.4
[M-H]- 959.48839 306.1
[M+NH4]+ 978.52949 309.8
[M+K]+ 999.45883 291.6
[M+H-H2O]+ 943.49293 282.1
[M+HCOO]- 1005.4939 309.8
[M+CH3COO]- 1019.5095 311.8
[M+Na-2H]- 981.47034 327.9
[M]+ 960.49512 333.2
[M]- 960.49622 333.2
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.