CID 6476061

Chembl1269588

Structural Information

Molecular Formula
C65H118N12O12
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)CCCCN)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C65H118N12O12/c1-24-26-29-43(15)55(79)54-59(83)68-45(25-2)60(84)71(17)36-51(78)72(18)47(32-37(3)4)58(82)70-52(41(11)12)64(88)73(19)48(33-38(5)6)57(81)67-44(16)56(80)69-46(30-27-28-31-66)61(85)74(20)49(34-39(7)8)62(86)75(21)50(35-40(9)10)63(87)76(22)53(42(13)14)65(89)77(54)23/h24,26,37-50,52-55,79H,25,27-36,66H2,1-23H3,(H,67,81)(H,68,83)(H,69,80)(H,70,82)/b26-24+/t43-,44+,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
InChIKey
GBAVOQOMIYSWGW-JHWHNHJXSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(4-aminobutyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1258.8992 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1259.9065 362.5
[M+Na]+ 1281.8884 363.2
[M-H]- 1257.8919 351.6
[M+NH4]+ 1276.9330 357.1
[M+K]+ 1297.8624 327.8
[M+H-H2O]+ 1241.8965 330.7
[M+HCOO]- 1303.8974 356.2
[M+CH3COO]- 1317.9131 356.9
[M+Na-2H]- 1279.8739 365.3
[M]+ 1258.8987 368.6
[M]- 1258.8997 368.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.