CID 474906

Vuwswpykhiqdqc-cztscgdpsa-n

Structural Information

Molecular Formula
C62H113N11O13
SMILES
CCCC[C@@H](C)[C@H](C1C(=O)N[C@H](C(=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)N1C)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)CC)O
InChI
InChI=1S/C62H113N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24/h34-46,48-51,75,86H,25-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50?,51-/m1/s1
InChIKey
VUWSWPYKHIQDQC-CZTSCGDPSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-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)-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

1
Patents

1219.8519 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1220.8592 348.3
[M+Na]+ 1242.8411 350.0
[M-H]- 1218.8446 337.4
[M+NH4]+ 1237.8857 343.1
[M+K]+ 1258.8151 313.2
[M+H-H2O]+ 1202.8492 317.4
[M+HCOO]- 1264.8501 342.5
[M+CH3COO]- 1278.8658 343.6
[M+Na-2H]- 1240.8266 349.0
[M]+ 1219.8514 352.0
[M]- 1219.8524 352.0
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

patents stripe