CID 21155482

Pd198424

Structural Information

Molecular Formula
C60H117N21O11
SMILES
CCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O
InChI
InChI=1S/C60H117N21O11/c1-7-8-9-10-11-12-13-14-15-16-17-29-47(83)74-40(25-20-31-70-57(62)63)49(84)75-41(24-18-19-30-61)50(85)77-44(28-23-34-73-60(68)69)53(88)81-48(39(6)82)55(90)79-45(35-37(2)3)54(89)78-42(26-21-32-71-58(64)65)51(86)76-43(27-22-33-72-59(66)67)52(87)80-46(56(91)92)36-38(4)5/h37-46,48,82H,7-36,61H2,1-6H3,(H,74,83)(H,75,84)(H,76,86)(H,77,85)(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H,91,92)(H4,62,63,70)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)
InChIKey
ACOMZWCCEWXWJK-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1307.9242 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1308.9315 326.1
[M+Na]+ 1330.9134 310.1
[M-H]- 1306.9169 329.5
[M+NH4]+ 1325.9580 321.8
[M+K]+ 1346.8874 316.7
[M+H-H2O]+ 1290.9215 301.2
[M+HCOO]- 1352.9224 319.7
[M+CH3COO]- 1366.9381 319.9
[M+Na-2H]- 1328.8989 375.3
[M]+ 1307.9237 331.5
[M]- 1307.9247 331.5
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.