CID 155802137

(3r)-4-[[(2s,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-2-[(2s)-butan-2-yl]-21-hydroxy-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]amino]-3-[[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

Structural Information

Molecular Formula
C49H69N7O14
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N1C2=O)O)CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C)C(C)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C49H69N7O14/c1-9-27(6)41-48(68)55(8)35(22-29-13-11-10-12-14-29)44(64)53-39(26(4)5)49(69)70-28(7)40(46(66)52-33(21-25(2)3)42(62)50-32-19-20-37(59)56(41)47(32)67)54-43(63)34(24-38(60)61)51-45(65)36(58)23-30-15-17-31(57)18-16-30/h10-18,25-28,32-37,39-41,57-59H,9,19-24H2,1-8H3,(H,50,62)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,60,61)/t27-,28-,32-,33-,34+,35-,36+,37+,39-,40-,41-/m0/s1
InChIKey
JRKQMCKTFHKZAH-QYZPXVODSA-N
Compound name
(3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-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]amino]-3-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

979.49023 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.49751 310.0
[M+Na]+ 1002.4794 310.1
[M-H]- 978.48295 304.4
[M+NH4]+ 997.52405 307.8
[M+K]+ 1018.4534 289.0
[M+H-H2O]+ 962.48749 281.3
[M+HCOO]- 1024.4884 307.9
[M+CH3COO]- 1038.5041 310.0
[M+Na-2H]- 1000.4649 325.0
[M]+ 979.48968 327.1
[M]- 979.49078 327.1
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.