CID 474051

(meleu(3-oh)1, meala4,6)-csa

Structural Information

Molecular Formula
C53H95N11O12
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)C)C)C(C)C)C)C)C
InChI
InChI=1S/C53H95N11O12/c1-23-36-49(72)58(16)26-39(65)59(17)34(14)46(69)57-40(29(6)7)52(75)60(18)35(15)45(68)54-32(12)44(67)55-33(13)48(71)61(19)37(24-27(2)3)50(73)62(20)38(25-28(4)5)51(74)63(21)41(30(8)9)53(76)64(22)42(47(70)56-36)43(66)31(10)11/h27-38,40-43,66H,23-26H2,1-22H3,(H,54,68)(H,55,67)(H,56,70)(H,57,69)/t32-,33+,34-,35-,36-,37-,38-,40-,41-,42-,43+/m0/s1
InChIKey
NYSAITQCPAUWFK-RCSZOPDZSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R)-1-hydroxy-2-methylpropyl]-1,4,7,10,12,15,18,19,24,25,28-undecamethyl-6,9-bis(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

4
Patents

1077.7162 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.7235 330.5
[M+Na]+ 1100.7054 332.1
[M-H]- 1076.7089 318.0
[M+NH4]+ 1095.7500 325.1
[M+K]+ 1116.6794 296.2
[M+H-H2O]+ 1060.7135 300.2
[M+HCOO]- 1122.7144 324.9
[M+CH3COO]- 1136.7301 326.4
[M+Na-2H]- 1098.6909 328.9
[M]+ 1077.7157 333.6
[M]- 1077.7167 333.6
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