CID 474050

154334-72-2

Structural Information

Molecular Formula
C59H107N11O12
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@H](C(=O)N1)[C@@H](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/C59H107N11O12/c1-25-40-55(78)64(18)30-45(71)65(19)41(26-31(2)3)52(75)63-46(35(10)11)58(81)66(20)42(27-32(4)5)51(74)60-38(16)50(73)61-39(17)54(77)67(21)43(28-33(6)7)56(79)68(22)44(29-34(8)9)57(80)69(23)47(36(12)13)59(82)70(24)48(53(76)62-40)49(72)37(14)15/h31-44,46-49,72H,25-30H2,1-24H3,(H,60,74)(H,61,73)(H,62,76)(H,63,75)/t38-,39+,40-,41-,42-,43-,44-,46-,47-,48-,49+/m0/s1
InChIKey
ZWSDLBLNECTKMP-BDBXRLBOSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R)-1-hydroxy-2-methylpropyl]-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

2
References

2
Patents

1161.81 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1162.8173 344.6
[M+Na]+ 1184.7992 346.0
[M-H]- 1160.8027 333.9
[M+NH4]+ 1179.8438 339.6
[M+K]+ 1200.7732 309.5
[M+H-H2O]+ 1144.8073 313.8
[M+HCOO]- 1206.8082 339.1
[M+CH3COO]- 1220.8239 340.2
[M+Na-2H]- 1182.7847 345.4
[M]+ 1161.8095 351.0
[M]- 1161.8105 351.0
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