CID 155802125

(2r,3r)-2-[[(2r)-2-(butanoylamino)propanoyl]amino]-n-[(2r,5s,8r,11r,12r,15s,18s,21s)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1r)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide

Structural Information

Molecular Formula
C45H69ClN8O14
SMILES
CCCC(=O)N[C@H](C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@H](N2[C@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)[C@@H](C)O)C)CC3=CC(=C(C=C3)O)Cl)C(C)C)C
InChI
InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23-,24-,25-,28+,29+,30+,33+,34-,35-,36-,37-/m1/s1
InChIKey
IZUSQHCHSMJXLV-DEGMBRQQSA-N
Compound name
(2R,3R)-2-[[(2R)-2-(butanoylamino)propanoyl]amino]-N-[(2R,5S,8R,11R,12R,15S,18S,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.46216 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.46944 298.6
[M+Na]+ 1003.4514 297.1
[M-H]- 979.45488 293.1
[M+NH4]+ 998.49598 296.1
[M+K]+ 1019.4253 277.9
[M+H-H2O]+ 963.45942 271.8
[M+HCOO]- 1025.4604 296.4
[M+CH3COO]- 1039.4760 298.7
[M+Na-2H]- 1001.4368 317.6
[M]+ 980.46161 313.3
[M]- 980.46271 313.3
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.