CID 461374

129816-92-8

Structural Information

Molecular Formula
C61H100N10O13
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)[C@@H](C)CC)C)CC(=O)N(CC)CC)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C61H100N10O13/c1-20-38(11)51-53(74)62-34-47(73)66(15)49(36(7)8)54(75)63-43(32-41-27-29-42(83-19)30-28-41)61(82)84-40(13)56(77)71-31-25-24-26-44(71)57(78)67(16)50(37(9)10)55(76)64-48(35(5)6)59(80)65(14)45(33-46(72)70(22-3)23-4)58(79)69(18)52(39(12)21-2)60(81)68(51)17/h27-30,35-40,43-45,48-52H,20-26,31-34H2,1-19H3,(H,62,74)(H,63,75)(H,64,76)/t38-,39-,40+,43-,44-,45-,48-,49-,50-,51-,52-/m0/s1
InChIKey
DQFWBGMQIGSEOT-XUHIFJSHSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1180.7472 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.7545 342.2
[M+Na]+ 1203.7364 343.7
[M-H]- 1179.7399 332.9
[M+NH4]+ 1198.7810 338.2
[M+K]+ 1219.7104 310.6
[M+H-H2O]+ 1163.7445 312.2
[M+HCOO]- 1225.7454 337.8
[M+CH3COO]- 1239.7611 339.1
[M+Na-2H]- 1201.7219 348.7
[M]+ 1180.7467 353.7
[M]- 1180.7477 353.7
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.