CID 461372

Cyclo[n-methyl-l-.alpha.-aspartyl-n-methyl-l-isoleucyl-n-methyl-l-isoleucylglycyl-n-methyl-l-valyl-o-methyl-l-tyrosyl-(2s)-2-hydroxypropanoyl-(2s)-2-piperidinecarbonyl-n-methyl-l-valyl-l-valyl], 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C61H99N9O14
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)[C@@H](C)CC)C)CC(=O)OC(C)(C)C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C61H99N9O14/c1-21-37(9)50-52(73)62-33-45(71)66(16)48(35(5)6)53(74)63-42(31-40-26-28-41(82-20)29-27-40)60(81)83-39(11)55(76)70-30-24-23-25-43(70)56(77)67(17)49(36(7)8)54(75)64-47(34(3)4)58(79)65(15)44(32-46(72)84-61(12,13)14)57(78)69(19)51(38(10)22-2)59(80)68(50)18/h26-29,34-39,42-44,47-51H,21-25,30-33H2,1-20H3,(H,62,73)(H,63,74)(H,64,75)/t37-,38-,39+,42-,43-,44-,47-,48-,49-,50-,51-/m0/s1
InChIKey
UGWMRFXIOXUDPM-OUABENRGSA-N
Compound name
tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1181.7312 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.7385 334.2
[M+Na]+ 1204.7204 336.6
[M-H]- 1180.7239 325.0
[M+NH4]+ 1199.7650 330.3
[M+K]+ 1220.6944 302.1
[M+H-H2O]+ 1164.7285 304.8
[M+HCOO]- 1226.7294 330.1
[M+CH3COO]- 1240.7451 331.6
[M+Na-2H]- 1202.7059 338.6
[M]+ 1181.7307 342.8
[M]- 1181.7317 342.8
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.