CID 6476063

[proline]3-csa

Structural Information

Molecular Formula
C64H113N11O12
SMILES
CC[C@H]1C(=O)N2CCC[C@H]2C(=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)C)C)CC(C)C)C)C(C)C)CC(C)C)C
InChI
InChI=1S/C64H113N11O12/c1-24-26-28-41(15)53(76)52-57(80)67-44(25-2)59(82)75-30-27-29-45(75)60(83)69(18)47(32-36(5)6)56(79)68-50(39(11)12)63(86)70(19)46(31-35(3)4)55(78)65-42(16)54(77)66-43(17)58(81)71(20)48(33-37(7)8)61(84)72(21)49(34-38(9)10)62(85)73(22)51(40(13)14)64(87)74(52)23/h24,26,35-53,76H,25,27-34H2,1-23H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b26-24+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1
InChIKey
GAKUOSUTSJFWSN-FNHUSLJPSA-N
Compound name
(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1227.857 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1228.8643 349.0
[M+Na]+ 1250.8462 350.6
[M-H]- 1226.8497 338.8
[M+NH4]+ 1245.8908 344.3
[M+K]+ 1266.8202 317.9
[M+H-H2O]+ 1210.8543 318.0
[M+HCOO]- 1272.8552 343.6
[M+CH3COO]- 1286.8709 344.6
[M+Na-2H]- 1248.8317 347.3
[M]+ 1227.8565 355.4
[M]- 1227.8575 355.4
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.