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]+ 1220.8592 351.3
[M+Na]+ 1242.8411 352.3
[M-H]- 1218.8446 340.6
[M+NH4]+ 1237.8857 346.1
[M+K]+ 1258.8151 316.2
[M+H-H2O]+ 1202.8492 320.3
[M+HCOO]- 1264.8501 345.4
[M+CH3COO]- 1278.8658 346.4
[M+Na-2H]- 1240.8266 352.5
[M]+ 1219.8514 356.3
[M]- 1219.8524 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.