CID 3083700

Mycosubtiline

Structural Information

Molecular Formula
C55H86N14O16
SMILES
CCC(C)CCCCCCCCCCC1CC(=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)N1)CC(=O)N)CO)CC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N
InChI
InChI=1S/C55H86N14O16/c1-3-30(2)13-10-8-6-4-5-7-9-11-14-32-24-47(77)62-36(25-43(57)73)50(80)63-34(20-21-42(56)72)55(85)69-22-12-15-41(69)54(84)67-35(23-31-16-18-33(71)19-17-31)49(79)64-38(27-45(59)75)51(81)65-39(28-46(60)76)52(82)68-40(29-70)53(83)66-37(26-44(58)74)48(78)61-32/h16-19,30,32,34-41,70-71H,3-15,20-29H2,1-2H3,(H2,56,72)(H2,57,73)(H2,58,74)(H2,59,75)(H2,60,76)(H,61,78)(H,62,77)(H,63,80)(H,64,79)(H,65,81)(H,66,83)(H,67,84)(H,68,82)/t30?,32?,34-,35+,36-,37-,38+,39+,40+,41-/m0/s1
InChIKey
RCIPRGNHNAEGHR-ZLHAWHIKSA-N
Compound name
3-[(3S,6S,13S,16R,19R,22R,25R,28S)-6,13,19,22-tetrakis(2-amino-2-oxoethyl)-16-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-10-(11-methyltridecyl)-2,5,8,12,15,18,21,24,27-nonaoxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

1027
Patents

1198.6346 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6419 317.7
[M+Na]+ 1221.6238 313.5
[M-H]- 1197.6273 305.5
[M+NH4]+ 1216.6684 311.3
[M+K]+ 1237.5978 298.4
[M+H-H2O]+ 1181.6319 283.2
[M+HCOO]- 1243.6328 310.7
[M+CH3COO]- 1257.6485 312.3
[M+Na-2H]- 1219.6093 324.8
[M]+ 1198.6341 316.2
[M]- 1198.6351 316.2
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