CID 118753575

Chembl3544640

Structural Information

Molecular Formula
C62H113N11O13
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)CCCCO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C62H113N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h34-47,49-52,74,76H,24-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKey
HTHPJMCQQNKDHH-HHPJSCBPSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-1,6-dihydroxy-2-methylhexyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-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

0
References

0
Patents

1219.8519 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1220.859176 351.3
[M+Na]+ 1242.841118 352.3
[M-H]- 1218.844624 340.6
[M+NH4]+ 1237.885723 346.1
[M+K]+ 1258.815058 316.2
[M+H-H2O]+ 1202.849160 320.3
[M+HCOO]- 1264.850101 345.4
[M+CH3COO]- 1278.865751 346.4
[M+Na-2H]- 1240.826566 352.5
[M]+ 1219.85135142 356.3
[M]- 1219.85244858 356.3
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.