CID 166632731

Motobamide

Structural Information

Molecular Formula
C63H95N11O10S
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)CC=C(C)C)C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)CC(C)C)C(C)C
InChI
InChI=1S/C63H95N11O10S/c1-35(2)24-26-63-34-49-56(79)66-44(33-37(5)6)57(80)72-29-16-22-47(72)58(81)70-27-14-21-46(70)55(78)69-51(39(9)10)60(83)71-28-15-20-45(71)54(77)64-42(25-31-85-11)52(75)65-43(32-36(3)4)53(76)68-50(38(7)8)61(84)73-30-17-23-48(73)59(82)74(49)62(63)67-41-19-13-12-18-40(41)63/h12-13,18-19,24,36-39,42-51,62,67H,14-17,20-23,25-34H2,1-11H3,(H,64,77)(H,65,75)(H,66,79)(H,68,76)(H,69,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,62-,63-/m0/s1
InChIKey
KGAZEHXLNKMYBU-PGTWJRKASA-N
Compound name
(3S,9S,12S,15S,18S,24S,27S,33S,39S,42S,44S,52S)-44-(3-methylbut-2-enyl)-12,39-bis(2-methylpropyl)-15-(2-methylsulfanylethyl)-9,24-di(propan-2-yl)-1,7,10,13,16,22,25,31,37,40,51-undecazaoctacyclo[40.10.0.03,7.018,22.027,31.033,37.044,52.045,50]dopentaconta-45,47,49-triene-2,8,11,14,17,23,26,32,38,41-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1197.6984 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.7057 300.5
[M+Na]+ 1220.6876 306.7
[M-H]- 1196.6911 291.8
[M+NH4]+ 1215.7322 299.1
[M+K]+ 1236.6616 296.9
[M+H-H2O]+ 1180.6957 274.8
[M+HCOO]- 1242.6966 299.0
[M+CH3COO]- 1256.7123 300.7
[M+Na-2H]- 1218.6731 283.3
[M]+ 1197.6979 309.9
[M]- 1197.6989 309.9
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.