CID 136948344

Heptaglutamyl folic acid

Structural Information

Molecular Formula
C54H68N14O27
SMILES
C1=CC(=CC=C1C(=O)N(C(=O)[C@H](CCC(=O)O)N)C(C(=O)[C@H](CCC(=O)O)N)(C(=O)OC(=O)[C@H](CCC(=O)O)N)C(C(=O)[C@H](CCC(=O)O)N)(C(=O)[C@H](CCC(=O)O)N)C(C(=O)[C@H](CCC(=O)O)N)(C(=O)[C@H](CCC(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1
InChIKey
KNLHIYYNBQALAI-IMYKNWLQSA-N
Compound name
(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1344.4379 Da
Monoisotopic Mass

-25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.4452 337.7
[M+Na]+ 1367.4271 350.8
[M+NH4]+ 1362.4717 352.1
[M+K]+ 1383.4011 341.0
[M-H]- 1343.4306 348.7
[M+Na-2H]- 1365.4126 370.3
[M]+ 1344.4374 351.7
[M]- 1344.4384 351.7
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

No patent data available for this compound.