CID 155802288

Dtxsid101225012

Structural Information

Molecular Formula
C41H57N7O11
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N[C@H](CCC(=O)OC)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C41H57N7O11/c1-24(2)34-38(54)43-30(19-16-26-14-17-28(49)18-15-26)39(55)48(4)25(3)35(51)44-32(23-27-11-7-6-8-12-27)36(52)42-22-10-9-13-29(37(53)47-34)45-41(58)46-31(40(56)57)20-21-33(50)59-5/h6-8,11-12,14-15,17-18,24-25,29-32,34,49H,9-10,13,16,19-23H2,1-5H3,(H,42,52)(H,43,54)(H,44,51)(H,47,53)(H,56,57)(H2,45,46,58)/t25-,29+,30-,31+,32-,34-/m0/s1
InChIKey
QMUCUTCRZSDMAY-CMJCPUHNSA-N
Compound name
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.4116 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.41888 285.0
[M+Na]+ 846.40082 287.1
[M-H]- 822.40432 276.7
[M+NH4]+ 841.44542 282.3
[M+K]+ 862.37476 265.1
[M+H-H2O]+ 806.40886 253.0
[M+HCOO]- 868.40980 283.0
[M+CH3COO]- 882.42545 285.8
[M+Na-2H]- 844.38627 295.2
[M]+ 823.41105 298.1
[M]- 823.41215 298.1
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.