CID 6476065

[(leu)5-(pro)6]-csa

Structural Information

Molecular Formula
C61H107N11O12
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=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)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)CC(C)C)C)C
InChI
InChI=1S/C61H107N11O12/c1-22-24-26-39(13)51(74)50-55(78)64-42(23-2)57(80)66(16)33-48(73)67(17)45(30-35(5)6)54(77)65-43(29-34(3)4)58(81)72-28-25-27-44(72)53(76)62-40(14)52(75)63-41(15)56(79)68(18)46(31-36(7)8)59(82)69(19)47(32-37(9)10)60(83)70(20)49(38(11)12)61(84)71(50)21/h22,24,34-47,49-51,74H,23,25-33H2,1-21H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b24-22+/t39-,40+,41-,42+,43+,44+,45+,46+,47+,49+,50+,51-/m1/s1
InChIKey
REINHTMXNUQUOA-CTITUKJRSA-N
Compound name
(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-12-ethyl-15-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,16,19,22,25,27,30-octamethyl-3,6,21,24-tetrakis(2-methylpropyl)-18-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

1185.81 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.8173 341.4
[M+Na]+ 1208.7992 342.9
[M-H]- 1184.8027 330.0
[M+NH4]+ 1203.8438 336.3
[M+K]+ 1224.7732 310.7
[M+H-H2O]+ 1168.8073 310.1
[M+HCOO]- 1230.8082 335.8
[M+CH3COO]- 1244.8239 337.0
[M+Na-2H]- 1206.7847 338.0
[M]+ 1185.8095 345.9
[M]- 1185.8105 345.9
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.