CID 155802216

Dtxsid601047467

Structural Information

Molecular Formula
C41H61N7O12
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(C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@@H](C)O)O)CC(C)C)NC(=O)[C@@H]4CCC(=O)N4)C
InChI
InChI=1S/C41H61N7O12/c1-9-21(4)32-41(58)60-23(6)33(46-35(52)26-14-16-30(50)42-26)38(55)44-28(18-20(2)3)36(53)43-27-15-17-31(51)48(39(27)56)34(22(5)49)40(57)47(7)29(37(54)45-32)19-24-10-12-25(59-8)13-11-24/h10-13,20-23,26-29,31-34,49,51H,9,14-19H2,1-8H3,(H,42,50)(H,43,53)(H,44,55)(H,45,54)(H,46,52)/t21-,22-,23+,26+,27+,28+,29+,31-,32+,33+,34?/m1/s1
InChIKey
NEBZXFVQFIUEIH-HIVMEVTRSA-N
Compound name
(2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.4378 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.44508 285.1
[M+Na]+ 866.42702 286.1
[M-H]- 842.43052 274.8
[M+NH4]+ 861.47162 281.7
[M+K]+ 882.40096 268.0
[M+H-H2O]+ 826.43506 258.5
[M+HCOO]- 888.43600 282.4
[M+CH3COO]- 902.45165 285.2
[M+Na-2H]- 864.41247 289.2
[M]+ 843.43725 291.1
[M]- 843.43835 291.1
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.