CID 155802351

[(2s)-3-[[(2s,5s,8s,11r,12s,15s,18s,21r)-2,5-dibenzyl-8-[(2r)-butan-2-yl]-21-hydroxy-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]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Structural Information

Molecular Formula
C43H60N6O14S
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@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](COS(=O)(=O)O)O)C
InChI
InChI=1S/C43H60N6O14S/c1-7-25(4)35-43(58)63-26(5)36(47-39(54)33(50)23-62-64(59,60)61)40(55)45-30(20-24(2)3)37(52)44-29-18-19-34(51)49(41(29)56)32(22-28-16-12-9-13-17-28)42(57)48(6)31(38(53)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-51H,7,18-23H2,1-6H3,(H,44,52)(H,45,55)(H,46,53)(H,47,54)(H,59,60,61)/t25-,26-,29+,30+,31+,32+,33+,34-,35+,36+/m1/s1
InChIKey
UDBOCRPVXNYVSH-HGYIOVOMSA-N
Compound name
[(2S)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-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]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.3888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.39608 287.3
[M+Na]+ 939.37802 291.1
[M-H]- 915.38152 279.9
[M+NH4]+ 934.42262 285.7
[M+K]+ 955.35196 267.8
[M+H-H2O]+ 899.38606 261.1
[M+HCOO]- 961.38700 286.4
[M+CH3COO]- 975.40265 289.1
[M+Na-2H]- 937.36347 297.0
[M]+ 916.38825 301.7
[M]- 916.38935 301.7
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.