CID 168010410

(2r)-n-[(3s,6s,7s,10s,13s,16s,19s,22r)-13-benzyl-22-methoxy-7,14-dimethyl-3,16-bis(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10-propan-2-yl-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(2s)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

Structural Information

Molecular Formula
C50H72N8O13
SMILES
C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N2[C@@H](CC[C@H]2OC)C(=O)N[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/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34-,35-,36-,37-,38-,40+,41-,42-/m0/s1
InChIKey
ZXKMRIUULRZARB-IHDOGMILSA-N
Compound name
(2R)-N-[(3S,6S,7S,10S,13S,16S,19S,22R)-13-benzyl-22-methoxy-7,14-dimethyl-3,16-bis(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10-propan-2-yl-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.5219 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.52918 316.0
[M+Na]+ 1015.5111 317.1
[M-H]- 991.51462 312.0
[M+NH4]+ 1010.5557 314.7
[M+K]+ 1031.4851 299.5
[M+H-H2O]+ 975.51916 286.6
[M+HCOO]- 1037.5201 314.5
[M+CH3COO]- 1051.5358 316.3
[M+Na-2H]- 1013.4966 330.3
[M]+ 992.52135 335.6
[M]- 992.52245 335.6
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.