CID 6436251

(mebm2t)-csa

Structural Information

Molecular Formula
C63H113N11O12
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(C)(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)C
InChI
InChI=1S/C63H113N11O12/c1-26-28-29-63(17,18)52(76)51-56(80)66-43(27-2)58(82)68(19)34-48(75)69(20)44(30-35(3)4)55(79)67-49(39(11)12)61(85)70(21)45(31-36(5)6)54(78)64-41(15)53(77)65-42(16)57(81)71(22)46(32-37(7)8)59(83)72(23)47(33-38(9)10)60(84)73(24)50(40(13)14)62(86)74(51)25/h26,28,35-47,49-52,76H,27,29-34H2,1-25H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-26+/t41-,42+,43-,44-,45-,46-,47-,49-,50-,51?,52-/m0/s1
InChIKey
RGIOCYRKFMXZGI-BFGUSBJVSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R)-1-hydroxy-2,2-dimethylhex-4-enyl]-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

7
References

6
Patents

1215.857 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.8643 349.2
[M+Na]+ 1238.8462 351.3
[M-H]- 1214.8497 338.6
[M+NH4]+ 1233.8908 344.3
[M+K]+ 1254.8202 313.8
[M+H-H2O]+ 1198.8543 318.3
[M+HCOO]- 1260.8552 343.7
[M+CH3COO]- 1274.8709 344.7
[M+Na-2H]- 1236.8317 349.9
[M]+ 1215.8565 354.2
[M]- 1215.8575 354.2
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

patents stripe