CID 6475297

D-ser-8-csa

Structural Information

Molecular Formula
C62H111N11O13
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(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)CO)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C62H111N11O13/c1-24-26-27-40(15)52(76)51-56(80)64-42(25-2)57(81)67(17)32-48(75)68(18)44(28-34(3)4)55(79)66-49(38(11)12)61(85)69(19)45(29-35(5)6)54(78)63-41(16)53(77)65-43(33-74)58(82)70(20)46(30-36(7)8)59(83)71(21)47(31-37(9)10)60(84)72(22)50(39(13)14)62(86)73(51)23/h24,26,34-47,49-52,74,76H,25,27-33H2,1-23H3,(H,63,78)(H,64,80)(H,65,77)(H,66,79)/b26-24+/t40-,41+,42+,43-,44+,45+,46+,47+,49+,50+,51?,52-/m1/s1
InChIKey
XTOOIDKKNGZCBH-PXUKMHATSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-12-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,15,19,25,28-octamethyl-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

1
References

0
Patents

1217.8363 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.8436 350.5
[M+Na]+ 1240.8255 351.3
[M-H]- 1216.8290 339.8
[M+NH4]+ 1235.8701 345.1
[M+K]+ 1256.7995 315.2
[M+H-H2O]+ 1200.8336 319.4
[M+HCOO]- 1262.8345 344.5
[M+CH3COO]- 1276.8502 345.5
[M+Na-2H]- 1238.8110 351.4
[M]+ 1217.8358 355.3
[M]- 1217.8368 355.3
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.