CID 72193952

Mls004552142

Structural Information

Molecular Formula
C59H100N12O16
SMILES
CCCCC(=O)CCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)C(C)C)[C@H](C)O)C(C)C)O
InChI
InChI=1S/C59H100N12O16/c1-12-14-24-37(73)25-21-19-17-15-16-18-20-23-34(7)47-50(77)57(84)67-46(33(5)6)54(81)63-38(13-2)52(79)69-48(35(8)72)56(83)66-45(32(3)4)55(82)64-39(27-28-42(60)74)51(78)62-31-44(76)65-49(36(9)87-11)59(86)70(10)41(30-43(61)75)58(85)71-29-22-26-40(71)53(80)68-47/h13,32-36,39-41,45-50,72,77H,12,14-31H2,1-11H3,(H2,60,74)(H2,61,75)(H,62,78)(H,63,81)(H,64,82)(H,65,76)(H,66,83)(H,67,84)(H,68,80)(H,69,79)/b38-13+/t34-,35-,36-,39-,40-,41-,45-,46-,47+,48-,49-,50+/m0/s1
InChIKey
HPIOIUSFXDCSLD-KEVLTHRLSA-N
Compound name
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-18-[(1S)-1-hydroxyethyl]-6-[(1S)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-12-oxohexadecan-2-yl]-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1232.738 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1233.7453 335.1
[M+Na]+ 1255.7272 331.2
[M-H]- 1231.7307 323.2
[M+NH4]+ 1250.7718 328.3
[M+K]+ 1271.7012 308.8
[M+H-H2O]+ 1215.7353 300.8
[M+HCOO]- 1277.7362 327.6
[M+CH3COO]- 1291.7519 328.9
[M+Na-2H]- 1253.7127 335.8
[M]+ 1232.7375 333.1
[M]- 1232.7385 333.1
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