CID 6475371

[nva]2-[.gamma.-hydroxy-meleu]4-csa

Structural Information

Molecular Formula
C63H113N11O13
SMILES
CCC[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(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)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)C
InChI
InChI=1S/C63H113N11O13/c1-25-27-29-40(13)52(76)51-56(80)66-43(28-26-2)58(82)68(18)34-48(75)69(19)47(33-63(16,17)87)55(79)67-49(38(9)10)61(85)70(20)44(30-35(3)4)54(78)64-41(14)53(77)65-42(15)57(81)71(21)45(31-36(5)6)59(83)72(22)46(32-37(7)8)60(84)73(23)50(39(11)12)62(86)74(51)24/h25,27,35-47,49-52,76,87H,26,28-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51?,52-/m1/s1
InChIKey
RRVUUKNMFZCEAC-FVTPFZBWSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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

1231.8519 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1232.8592 349.5
[M+Na]+ 1254.8411 351.1
[M-H]- 1230.8446 338.8
[M+NH4]+ 1249.8857 344.3
[M+K]+ 1270.8151 314.3
[M+H-H2O]+ 1214.8492 318.5
[M+HCOO]- 1276.8501 343.7
[M+CH3COO]- 1290.8658 344.8
[M+Na-2H]- 1252.8266 350.2
[M]+ 1231.8514 353.1
[M]- 1231.8524 353.1
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.