CID 90488898

Men 11270

Structural Information

Molecular Formula
C60H90N20O11S
SMILES
C1CCC2C(C1)C[C@@H]3N2C(=O)[C@H]4CC5=CC=CC=C5CN4C(=O)[C@H](CCNC(=O)[C@@H](NC3=O)CCCN=C(N)N)NC(=O)[C@@H](CC6=CC=CS6)NC(=O)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C60H90N20O11S/c61-38(14-5-20-69-58(62)63)49(83)75-40(16-7-22-71-60(66)67)54(88)77-24-8-18-44(77)56(90)79-32-36(81)28-45(79)52(86)72-30-48(82)73-42(29-37-13-9-25-92-37)51(85)76-41-19-23-68-50(84)39(15-6-21-70-59(64)65)74-53(87)46-27-34-11-3-4-17-43(34)80(46)57(91)47-26-33-10-1-2-12-35(33)31-78(47)55(41)89/h1-2,9-10,12-13,25,34,36,38-47,81H,3-8,11,14-24,26-32,61H2,(H,68,84)(H,72,86)(H,73,82)(H,74,87)(H,75,83)(H,76,85)(H4,62,63,69)(H4,64,65,70)(H4,66,67,71)/t34?,36-,38-,39+,40+,41+,42-,43?,44+,45+,46+,47-/m1/s1
InChIKey
LPLBKEKLEUYDEJ-UUHVOKIZSA-N
Compound name
(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[[(1R,11S,14S,19S)-14-[3-(diaminomethylideneamino)propyl]-2,12,15,20-tetraoxo-3,13,16,21-tetrazapentacyclo[19.8.0.03,11.04,9.023,28]nonacosa-23,25,27-trien-19-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4
Patents

1298.6819 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1299.6892 326.6
[M+Na]+ 1321.6711 322.9
[M-H]- 1297.6746 323.5
[M+NH4]+ 1316.7157 325.1
[M+K]+ 1337.6451 329.6
[M+H-H2O]+ 1281.6792 297.5
[M+HCOO]- 1343.6801 323.2
[M+CH3COO]- 1357.6958 323.8
[M+Na-2H]- 1319.6566 351.6
[M]+ 1298.6814 348.3
[M]- 1298.6824 348.3
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