CID 171990342

4-methyl-ahdoa-puw-g

Structural Information

Molecular Formula
C52H85N13O15
SMILES
CCCCCCCCC(C)C1C(C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)NC(=CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)O)C)CC(=O)N)CCC(=O)N)C(C)C)O
InChI
InChI=1S/C52H85N13O15/c1-10-13-14-15-16-17-19-27(6)40-42(70)50(78)61-39(26(4)5)49(77)58-31(12-3)44(72)59-32(21-22-36(53)67)46(74)57-30(11-2)45(73)60-33(24-37(54)68)47(75)56-28(7)43(71)63-41(29(8)66)52(80)64(9)35(25-38(55)69)51(79)65-23-18-20-34(65)48(76)62-40/h11-12,26-29,32-35,39-42,66,70H,10,13-25H2,1-9H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,74)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b30-11?,31-12+/t27?,28-,29-,32-,33-,34-,35-,39-,40?,41+,42?/m0/s1
InChIKey
KKSMJSKRDYWELK-SYTLSXEMSA-N
Compound name
3-[(3S,6R,9S,12S,18S,21E,24S,31S)-3,12-bis(2-amino-2-oxoethyl)-28-decan-2-yl-15,21-di(ethylidene)-27-hydroxy-6-[(1S)-1-hydroxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-18-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1131.6288 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.6361 318.9
[M+Na]+ 1154.6180 315.2
[M-H]- 1130.6215 305.4
[M+NH4]+ 1149.6626 311.9
[M+K]+ 1170.5920 295.1
[M+H-H2O]+ 1114.6261 285.5
[M+HCOO]- 1176.6270 311.6
[M+CH3COO]- 1190.6427 313.3
[M+Na-2H]- 1152.6035 319.4
[M]+ 1131.6283 315.3
[M]- 1131.6293 315.3
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.