CID 155802177

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

Structural Information

Molecular Formula
C58H78N8O15
SMILES
CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N[C@H]2[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@H](N3[C@@H](CC[C@@H](C3=O)NC(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)O)C(C)C)C)CC5=CC=CC=C5)[C@@H](C)CC)C)C(=O)OC
InChI
InChI=1S/C58H78N8O15/c1-9-14-45(69)59-42(29-36-17-21-38(67)22-18-36)51(72)61-41(57(78)80-8)25-27-46(70)63-49-34(6)81-58(79)48(33(5)10-2)64-53(74)44(31-35-15-12-11-13-16-35)65(7)56(77)50(32(3)4)66-47(71)28-26-40(55(66)76)60-52(73)43(62-54(49)75)30-37-19-23-39(68)24-20-37/h11-13,15-24,32-34,40-44,47-50,67-68,71H,9-10,14,25-31H2,1-8H3,(H,59,69)(H,60,73)(H,61,72)(H,62,75)(H,63,70)(H,64,74)/t33-,34-,40-,41-,42-,43-,44-,47+,48-,49-,50+/m0/s1
InChIKey
LLRIWFOSYFXMLM-KBALIGIFSA-N
Compound name
methyl (2S)-5-[[(2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1126.5587 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.5660 332.3
[M+Na]+ 1149.5479 333.4
[M-H]- 1125.5514 328.4
[M+NH4]+ 1144.5925 330.8
[M+K]+ 1165.5219 311.6
[M+H-H2O]+ 1109.5560 302.4
[M+HCOO]- 1171.5569 330.3
[M+CH3COO]- 1185.5726 331.8
[M+Na-2H]- 1147.5334 350.1
[M]+ 1126.5582 353.2
[M]- 1126.5592 353.2
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.