CID 155802405

Dtxsid501236370

Structural Information

Molecular Formula
C50H79N9O16
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](CCC(=O)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)O)C
InChI
InChI=1S/C50H79N9O16/c1-11-26(6)39-50(73)75-28(8)40(57-42(65)31(16-18-37(51)63)52-43(66)33(20-24(2)3)54-46(69)36(62)23-60)47(70)55-34(21-25(4)5)44(67)53-32-17-19-38(64)59(48(32)71)41(27(7)61)49(72)58(9)35(45(68)56-39)22-29-12-14-30(74-10)15-13-29/h12-15,24-28,31-36,38-41,60-62,64H,11,16-23H2,1-10H3,(H2,51,63)(H,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,68)(H,57,65)/t26-,27-,28-,31-,32-,33+,34-,35-,36-,38+,39-,40-,41?/m0/s1
InChIKey
WXRCCWVSRYSFSV-MGBQUNHYSA-N
Compound name
(2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-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]-2-[[(2R)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1061.5645 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5718 327.5
[M+Na]+ 1084.5537 323.3
[M-H]- 1060.5572 323.0
[M+NH4]+ 1079.5983 324.2
[M+K]+ 1100.5277 305.7
[M+H-H2O]+ 1044.5618 298.6
[M+HCOO]- 1106.5627 323.7
[M+CH3COO]- 1120.5784 325.3
[M+Na-2H]- 1082.5392 347.9
[M]+ 1061.5640 341.5
[M]- 1061.5650 341.5
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.